1-[7-amino-3-[6-(4-fluoro-1-methylpyrazol-3-yl)-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

C27H26FN11O2 — CID 67294610

IUPAC1-[7-amino-3-[6-(4-fluoro-1-methylpyrazol-3-yl)-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(-c4nn(C)cc4F)nc3)cnn2c1N
InChIInChI=1S/C27H26FN11O2/c1-13(40)21-22(15-7-16-4-5-17(8-15)38(16)27(41)25-31-12-32-35-25)34-26-18(10-33-39(26)24(21)29)14-3-6-20(30-9-14)23-19(28)11-37(2)36-23/h3,6,9-12,15-17H,4-5,7-8,29H2,1-2H3,(H,31,32,35)/t15?,16-,17+
InChIKeyFUJUHOPEYWHGCI-ALOPSCKCSA-N
MW555.58 g/mol
LogP2.78
Rot. Bonds5

About 1-[7-amino-3-[6-(4-fluoro-1-methylpyrazol-3-yl)-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-(4-fluoro-1-methylpyrazol-3-yl)-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 67294610) has the molecular formula C27H26FN11O2 and a molecular weight of 555.58 g/mol. Its IUPAC name is 1-[7-amino-3-[6-(4-fluoro-1-methylpyrazol-3-yl)-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-(4-fluoro-1-methylpyrazol-3-yl)-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 CID67294610
Molecular FormulaC27H26FN11O2
Molecular Weight555.58 g/mol
Exact Mass555.23
IUPAC Name1-[7-amino-3-[6-(4-fluoro-1-methylpyrazol-3-yl)-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(-c4nn(C)cc4F)nc3)cnn2c1N
InChIInChI=1S/C27H26FN11O2/c1-13(40)21-22(15-7-16-4-5-17(8-15)38(16)27(41)25-31-12-32-35-25)34-26-18(10-33-39(26)24(21)29)14-3-6-20(30-9-14)23-19(28)11-37(2)36-23/h3,6,9-12,15-17H,4-5,7-8,29H2,1-2H3,(H,31,32,35)/t15?,16-,17+
InChIKeyFUJUHOPEYWHGCI-ALOPSCKCSA-N
XLogP2.78
TPSA165.87 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.58
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[7-amino-3-[6-(4-fluoro-1-methylpyrazol-3-yl)-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-(4-fluoro-1-methylpyrazol-3-yl)-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-(4-fluoro-1-methylpyrazol-3-yl)-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 67294610) is 1-[7-amino-3-[6-(4-fluoro-1-methylpyrazol-3-yl)-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-(4-fluoro-1-methylpyrazol-3-yl)-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-(4-fluoro-1-methylpyrazol-3-yl)-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(-c4nn(C)cc4F)nc3)cnn2c1N.
What is the InChIKey of 1-[7-amino-3-[6-(4-fluoro-1-methylpyrazol-3-yl)-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 FUJUHOPEYWHGCI-ALOPSCKCSA-N. The full InChI is InChI=1S/C27H26FN11O2/c1-13(40)21-22(15-7-16-4-5-17(8-15)38(16)27(41)25-31-12-32-35-25)34-26-18(10-33-39(26)24(21)29)14-3-6-20(30-9-14)23-19(28)11-37(2)36-23/h3,6,9-12,15-17H,4-5,7-8,29H2,1-2H3,(H,31,32,35)/t15?,16-,17+.
What are the key properties of 1-[7-amino-3-[6-(4-fluoro-1-methylpyrazol-3-yl)-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-(4-fluoro-1-methylpyrazol-3-yl)-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 555.58 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-amino-3-[6-(4-fluoro-1-methylpyrazol-3-yl)-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 67294610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).