1-[3-[6-acetyl-7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone;1-[3-[6-acetyl-7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one;1-[3-[6-acetyl-7-amino-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone;1-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

C117H120F3N29O15 — CID 158204849

IUPAC1-[3-[6-acetyl-7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone;1-[3-[6-acetyl-7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one;1-[3-[6-acetyl-7-amino-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone;1-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1c(C2CC3CCC(C2)N3C(=O)CO)nc2c(-c3ccc(-c4ccn(C)n4)nc3)cnn2c1N.COc1ccc(-c2ccc(-c3cnn4c(N)c(C(C)=O)c(C5CC6CCC(C5)N6C(=O)C(C)(CO)CO)nc34)cn2)cc1F.COc1ccc(-c2ccc(-c3cnn4c(N)c(C(C)=O)c(C5CC6CCC(C5)N6C(=O)CO)nc34)cn2)cc1F.COc1ccc(-c2ccc(-c3cnn4c(N)c(C(C)=O)c(C5CC6CCC(C5)N6C(=O)c5ncn[nH]5)nc34)cn2)cc1F
InChIInChI=1S/C32H35FN6O5.C30H28FN9O3.C29H29FN6O4.C26H28N8O3/c1-17(42)27-28(20-10-21-6-7-22(11-20)38(21)31(43)32(2,15-40)16-41)37-30-23(14-36-39(30)29(27)34)19-4-8-25(35-13-19)18-5-9-26(44-3)24(33)12-18;1-15(41)25-26(18-9-19-5-6-20(10-18)39(19)30(42)28-34-14-35-38-28)37-29-21(13-36-40(29)27(25)32)17-3-7-23(33-12-17)16-4-8-24(43-2)22(31)11-16;1-15(38)26-27(18-9-19-5-6-20(10-18)35(19)25(39)14-37)34-29-21(13-33-36(29)28(26)31)17-3-7-23(32-12-17)16-4-8-24(40-2)22(30)11-16;1-14(36)23-24(16-9-17-4-5-18(10-16)33(17)22(37)13-35)30-26-19(12-29-34(26)25(23)27)15-3-6-20(28-11-15)21-7-8-32(2)31-21/h4-5,8-9,12-14,20-22,40-41H,6-7,10-11,15-16,34H2,1-3H3;3-4,7-8,11-14,18-20H,5-6,9-10,32H2,1-2H3,(H,34,35,38);3-4,7-8,11-13,18-20,37H,5-6,9-10,14,31H2,1-2H3;3,6-8,11-12,16-18,35H,4-5,9-10,13,27H2,1-2H3
InChIKeyGBJHOEHKEVNGNY-UHFFFAOYSA-N
MW2229.43 g/mol
LogP13.50
Rot. Bonds25

About 1-[3-[6-acetyl-7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone;1-[3-[6-acetyl-7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one;1-[3-[6-acetyl-7-amino-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone;1-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[3-[6-acetyl-7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone;1-[3-[6-acetyl-7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one;1-[3-[6-acetyl-7-amino-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone;1-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 158204849) has the molecular formula C117H120F3N29O15 and a molecular weight of 2229.43 g/mol. Its IUPAC name is 1-[3-[6-acetyl-7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone;1-[3-[6-acetyl-7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one;1-[3-[6-acetyl-7-amino-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone;1-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[3-[6-acetyl-7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone;1-[3-[6-acetyl-7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one;1-[3-[6-acetyl-7-amino-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone;1-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
PubChem CID158204849
Molecular FormulaC117H120F3N29O15
Molecular Weight2229.43 g/mol
Exact Mass2227.95
IUPAC Name1-[3-[6-acetyl-7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone;1-[3-[6-acetyl-7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one;1-[3-[6-acetyl-7-amino-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone;1-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1c(C2CC3CCC(C2)N3C(=O)CO)nc2c(-c3ccc(-c4ccn(C)n4)nc3)cnn2c1N.COc1ccc(-c2ccc(-c3cnn4c(N)c(C(C)=O)c(C5CC6CCC(C5)N6C(=O)C(C)(CO)CO)nc34)cn2)cc1F.COc1ccc(-c2ccc(-c3cnn4c(N)c(C(C)=O)c(C5CC6CCC(C5)N6C(=O)CO)nc34)cn2)cc1F.COc1ccc(-c2ccc(-c3cnn4c(N)c(C(C)=O)c(C5CC6CCC(C5)N6C(=O)c5ncn[nH]5)nc34)cn2)cc1F
InChIInChI=1S/C32H35FN6O5.C30H28FN9O3.C29H29FN6O4.C26H28N8O3/c1-17(42)27-28(20-10-21-6-7-22(11-20)38(21)31(43)32(2,15-40)16-41)37-30-23(14-36-39(30)29(27)34)19-4-8-25(35-13-19)18-5-9-26(44-3)24(33)12-18;1-15(41)25-26(18-9-19-5-6-20(10-18)39(19)30(42)28-34-14-35-38-28)37-29-21(13-36-40(29)27(25)32)17-3-7-23(33-12-17)16-4-8-24(43-2)22(31)11-16;1-15(38)26-27(18-9-19-5-6-20(10-18)35(19)25(39)14-37)34-29-21(13-33-36(29)28(26)31)17-3-7-23(32-12-17)16-4-8-24(40-2)22(30)11-16;1-14(36)23-24(16-9-17-4-5-18(10-16)33(17)22(37)13-35)30-26-19(12-29-34(26)25(23)27)15-3-6-20(28-11-15)21-7-8-32(2)31-21/h4-5,8-9,12-14,20-22,40-41H,6-7,10-11,15-16,34H2,1-3H3;3-4,7-8,11-14,18-20H,5-6,9-10,32H2,1-2H3,(H,34,35,38);3-4,7-8,11-13,18-20,37H,5-6,9-10,14,31H2,1-2H3;3,6-8,11-12,16-18,35H,4-5,9-10,13,27H2,1-2H3
InChIKeyGBJHOEHKEVNGNY-UHFFFAOYSA-N
XLogP13.50
TPSA593.92 Ų
H-Bond Donors9
H-Bond Acceptors39
Rotatable Bonds25
Heavy Atoms164
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002229.43
LogP ≤ 513.50
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1039

Analyze 1-[3-[6-acetyl-7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone;1-[3-[6-acetyl-7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one;1-[3-[6-acetyl-7-amino-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone;1-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone
CID 67294355
1-[7-amino-3-[6-(2,3-difluoro-4-methoxyphenyl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 67294414
1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 67294477
1-[7-amino-3-[6-[4-(difluoromethoxy)phenyl]pyridin-3-yl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 67294486
1-[7-amino-3-[6-(4-fluoro-3-methoxyphenyl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 67294852
1-[7-amino-3-[6-(3,5-difluoro-4-methoxyphenyl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 67294912
1-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 67295116
1-[7-amino-3-[6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 67295336
1-[7-amino-3-[6-(2-fluoro-4-methoxyphenyl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 67295368
1-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-5-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 68072343
1-[3-[6-Acetyl-7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one
CID 68272769
1-[3-[6-Acetyl-7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone
CID 68272777

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-acetyl-7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone;1-[3-[6-acetyl-7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one;1-[3-[6-acetyl-7-amino-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone;1-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[3-[6-acetyl-7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone;1-[3-[6-acetyl-7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one;1-[3-[6-acetyl-7-amino-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone;1-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 158204849) is 1-[3-[6-acetyl-7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone;1-[3-[6-acetyl-7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one;1-[3-[6-acetyl-7-amino-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone;1-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[3-[6-acetyl-7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone;1-[3-[6-acetyl-7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one;1-[3-[6-acetyl-7-amino-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone;1-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[3-[6-acetyl-7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone;1-[3-[6-acetyl-7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one;1-[3-[6-acetyl-7-amino-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone;1-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is CC(=O)c1c(C2CC3CCC(C2)N3C(=O)CO)nc2c(-c3ccc(-c4ccn(C)n4)nc3)cnn2c1N.COc1ccc(-c2ccc(-c3cnn4c(N)c(C(C)=O)c(C5CC6CCC(C5)N6C(=O)C(C)(CO)CO)nc34)cn2)cc1F.COc1ccc(-c2ccc(-c3cnn4c(N)c(C(C)=O)c(C5CC6CCC(C5)N6C(=O)CO)nc34)cn2)cc1F.COc1ccc(-c2ccc(-c3cnn4c(N)c(C(C)=O)c(C5CC6CCC(C5)N6C(=O)c5ncn[nH]5)nc34)cn2)cc1F.
What is the InChIKey of 1-[3-[6-acetyl-7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone;1-[3-[6-acetyl-7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one;1-[3-[6-acetyl-7-amino-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone;1-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The InChIKey is GBJHOEHKEVNGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN6O5.C30H28FN9O3.C29H29FN6O4.C26H28N8O3/c1-17(42)27-28(20-10-21-6-7-22(11-20)38(21)31(43)32(2,15-40)16-41)37-30-23(14-36-39(30)29(27)34)19-4-8-25(35-13-19)18-5-9-26(44-3)24(33)12-18;1-15(41)25-26(18-9-19-5-6-20(10-18)39(19)30(42)28-34-14-35-38-28)37-29-21(13-36-40(29)27(25)32)17-3-7-23(33-12-17)16-4-8-24(43-2)22(31)11-16;1-15(38)26-27(18-9-19-5-6-20(10-18)35(19)25(39)14-37)34-29-21(13-33-36(29)28(26)31)17-3-7-23(32-12-17)16-4-8-24(40-2)22(30)11-16;1-14(36)23-24(16-9-17-4-5-18(10-16)33(17)22(37)13-35)30-26-19(12-29-34(26)25(23)27)15-3-6-20(28-11-15)21-7-8-32(2)31-21/h4-5,8-9,12-14,20-22,40-41H,6-7,10-11,15-16,34H2,1-3H3;3-4,7-8,11-14,18-20H,5-6,9-10,32H2,1-2H3,(H,34,35,38);3-4,7-8,11-13,18-20,37H,5-6,9-10,14,31H2,1-2H3;3,6-8,11-12,16-18,35H,4-5,9-10,13,27H2,1-2H3.
What are the key properties of 1-[3-[6-acetyl-7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone;1-[3-[6-acetyl-7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one;1-[3-[6-acetyl-7-amino-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone;1-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
1-[3-[6-acetyl-7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone;1-[3-[6-acetyl-7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one;1-[3-[6-acetyl-7-amino-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone;1-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 2229.43 g/mol, XLogP of 13.50, 25 rotatable bonds, 9 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-acetyl-7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone;1-[3-[6-acetyl-7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one;1-[3-[6-acetyl-7-amino-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone;1-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 158204849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).