1-[7-amino-3-[6-(2,3-difluorophenyl)-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

C29H25F2N9O2 — CID 67294658

IUPAC1-[7-amino-3-[6-(2,3-difluorophenyl)-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
SMILESCC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(-c4cccc(F)c4F)nc3)cnn2c1N
InChIInChI=1S/C29H25F2N9O2/c1-14(41)23-25(16-9-17-6-7-18(10-16)39(17)29(42)27-34-13-35-38-27)37-28-20(12-36-40(28)26(23)32)15-5-8-22(33-11-15)19-3-2-4-21(30)24(19)31/h2-5,8,11-13,16-18H,6-7,9-10,32H2,1H3,(H,34,35,38)/t16?,17-,18+
InChIKeyOXQMKXCIHCGDDH-AYHJJNSGSA-N
MW569.58 g/mol
LogP4.19
Rot. Bonds5

About 1-[7-amino-3-[6-(2,3-difluorophenyl)-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

1-[7-amino-3-[6-(2,3-difluorophenyl)-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 (PubChem CID 67294658) has the molecular formula C29H25F2N9O2 and a molecular weight of 569.58 g/mol. Its IUPAC name is 1-[7-amino-3-[6-(2,3-difluorophenyl)-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.

Molecular Properties

Compound Name1-[7-amino-3-[6-(2,3-difluorophenyl)-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
PubChem CID67294658
Molecular FormulaC29H25F2N9O2
Molecular Weight569.58 g/mol
Exact Mass569.21
IUPAC Name1-[7-amino-3-[6-(2,3-difluorophenyl)-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
SMILESCC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(-c4cccc(F)c4F)nc3)cnn2c1N
InChIInChI=1S/C29H25F2N9O2/c1-14(41)23-25(16-9-17-6-7-18(10-16)39(17)29(42)27-34-13-35-38-27)37-28-20(12-36-40(28)26(23)32)15-5-8-22(33-11-15)19-3-2-4-21(30)24(19)31/h2-5,8,11-13,16-18H,6-7,9-10,32H2,1H3,(H,34,35,38)/t16?,17-,18+
InChIKeyOXQMKXCIHCGDDH-AYHJJNSGSA-N
XLogP4.19
TPSA148.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.58
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[7-amino-3-[6-(2,3-difluorophenyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-amino-3-[6-(2,3-difluorophenyl)-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?
The IUPAC name of 1-[7-amino-3-[6-(2,3-difluorophenyl)-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 67294658) is 1-[7-amino-3-[6-(2,3-difluorophenyl)-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.
What is the SMILES notation for 1-[7-amino-3-[6-(2,3-difluorophenyl)-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?
The canonical SMILES for 1-[7-amino-3-[6-(2,3-difluorophenyl)-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 is CC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(-c4cccc(F)c4F)nc3)cnn2c1N.
What is the InChIKey of 1-[7-amino-3-[6-(2,3-difluorophenyl)-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?
The InChIKey is OXQMKXCIHCGDDH-AYHJJNSGSA-N. The full InChI is InChI=1S/C29H25F2N9O2/c1-14(41)23-25(16-9-17-6-7-18(10-16)39(17)29(42)27-34-13-35-38-27)37-28-20(12-36-40(28)26(23)32)15-5-8-22(33-11-15)19-3-2-4-21(30)24(19)31/h2-5,8,11-13,16-18H,6-7,9-10,32H2,1H3,(H,34,35,38)/t16?,17-,18+.
What are the key properties of 1-[7-amino-3-[6-(2,3-difluorophenyl)-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?
1-[7-amino-3-[6-(2,3-difluorophenyl)-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 has a molecular weight of 569.58 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-amino-3-[6-(2,3-difluorophenyl)-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 is sourced from PubChem (CID 67294658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).