1-[7-amino-3-[6-(2-fluoro-4-methoxyphenyl)-3-pyridinyl]-5-[(5R)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

C30H28FN9O3 — CID 118629369

IUPAC1-[7-amino-3-[6-(2-fluoro-4-methoxyphenyl)-3-pyridinyl]-5-[(5R)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCOc1ccc(-c2ccc(-c3cnn4c(N)c(C(C)=O)c(C5CC6CC[C@H](C5)N6C(=O)c5ncn[nH]5)nc34)cn2)c(F)c1
InChIInChI=1S/C30H28FN9O3/c1-15(41)25-26(17-9-18-4-5-19(10-17)39(18)30(42)28-34-14-35-38-28)37-29-22(13-36-40(29)27(25)32)16-3-8-24(33-12-16)21-7-6-20(43-2)11-23(21)31/h3,6-8,11-14,17-19H,4-5,9-10,32H2,1-2H3,(H,34,35,38)/t17?,18-,19?/m1/s1
InChIKeyVMGAPTJRYMJHGB-JLAWEPINSA-N
MW581.61 g/mol
LogP4.06
Rot. Bonds6

About 1-[7-amino-3-[6-(2-fluoro-4-methoxyphenyl)-3-pyridinyl]-5-[(5R)-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-[7-amino-3-[6-(2-fluoro-4-methoxyphenyl)-3-pyridinyl]-5-[(5R)-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 118629369) has the molecular formula C30H28FN9O3 and a molecular weight of 581.61 g/mol. Its IUPAC name is 1-[7-amino-3-[6-(2-fluoro-4-methoxyphenyl)-3-pyridinyl]-5-[(5R)-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-[7-amino-3-[6-(2-fluoro-4-methoxyphenyl)-3-pyridinyl]-5-[(5R)-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 CID118629369
Molecular FormulaC30H28FN9O3
Molecular Weight581.61 g/mol
Exact Mass581.23
IUPAC Name1-[7-amino-3-[6-(2-fluoro-4-methoxyphenyl)-3-pyridinyl]-5-[(5R)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCOc1ccc(-c2ccc(-c3cnn4c(N)c(C(C)=O)c(C5CC6CC[C@H](C5)N6C(=O)c5ncn[nH]5)nc34)cn2)c(F)c1
InChIInChI=1S/C30H28FN9O3/c1-15(41)25-26(17-9-18-4-5-19(10-17)39(18)30(42)28-34-14-35-38-28)37-29-22(13-36-40(29)27(25)32)16-3-8-24(33-12-16)21-7-6-20(43-2)11-23(21)31/h3,6-8,11-14,17-19H,4-5,9-10,32H2,1-2H3,(H,34,35,38)/t17?,18-,19?/m1/s1
InChIKeyVMGAPTJRYMJHGB-JLAWEPINSA-N
XLogP4.06
TPSA157.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.61
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[7-amino-3-[6-(2-fluoro-4-methoxyphenyl)-3-pyridinyl]-5-[(5R)-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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Frequently Asked Questions

What is the IUPAC name of 1-[7-amino-3-[6-(2-fluoro-4-methoxyphenyl)-3-pyridinyl]-5-[(5R)-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-[7-amino-3-[6-(2-fluoro-4-methoxyphenyl)-3-pyridinyl]-5-[(5R)-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 118629369) is 1-[7-amino-3-[6-(2-fluoro-4-methoxyphenyl)-3-pyridinyl]-5-[(5R)-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-[7-amino-3-[6-(2-fluoro-4-methoxyphenyl)-3-pyridinyl]-5-[(5R)-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-[7-amino-3-[6-(2-fluoro-4-methoxyphenyl)-3-pyridinyl]-5-[(5R)-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 COc1ccc(-c2ccc(-c3cnn4c(N)c(C(C)=O)c(C5CC6CC[C@H](C5)N6C(=O)c5ncn[nH]5)nc34)cn2)c(F)c1.
What is the InChIKey of 1-[7-amino-3-[6-(2-fluoro-4-methoxyphenyl)-3-pyridinyl]-5-[(5R)-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 VMGAPTJRYMJHGB-JLAWEPINSA-N. The full InChI is InChI=1S/C30H28FN9O3/c1-15(41)25-26(17-9-18-4-5-19(10-17)39(18)30(42)28-34-14-35-38-28)37-29-22(13-36-40(29)27(25)32)16-3-8-24(33-12-16)21-7-6-20(43-2)11-23(21)31/h3,6-8,11-14,17-19H,4-5,9-10,32H2,1-2H3,(H,34,35,38)/t17?,18-,19?/m1/s1.
What are the key properties of 1-[7-amino-3-[6-(2-fluoro-4-methoxyphenyl)-3-pyridinyl]-5-[(5R)-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-[7-amino-3-[6-(2-fluoro-4-methoxyphenyl)-3-pyridinyl]-5-[(5R)-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 581.61 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-amino-3-[6-(2-fluoro-4-methoxyphenyl)-3-pyridinyl]-5-[(5R)-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 118629369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).