1-[7-amino-3-[3-fluoro-4-(1H-imidazol-2-yl)phenyl]-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

C27H25FN10O2 — CID 67294893

IUPAC1-[7-amino-3-[3-fluoro-4-(1H-imidazol-2-yl)phenyl]-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(-c4ncc[nH]4)c(F)c3)cnn2c1N
InChIInChI=1S/C27H25FN10O2/c1-13(39)21-22(15-8-16-3-4-17(9-15)37(16)27(40)25-32-12-33-36-25)35-26-19(11-34-38(26)23(21)29)14-2-5-18(20(28)10-14)24-30-6-7-31-24/h2,5-7,10-12,15-17H,3-4,8-9,29H2,1H3,(H,30,31)(H,32,33,36)/t15?,16-,17+
InChIKeyNQADFVLMFDDWTE-ALOPSCKCSA-N
MW540.56 g/mol
LogP3.38
Rot. Bonds5

About 1-[7-amino-3-[3-fluoro-4-(1H-imidazol-2-yl)phenyl]-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-[3-fluoro-4-(1H-imidazol-2-yl)phenyl]-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 67294893) has the molecular formula C27H25FN10O2 and a molecular weight of 540.56 g/mol. Its IUPAC name is 1-[7-amino-3-[3-fluoro-4-(1H-imidazol-2-yl)phenyl]-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-[3-fluoro-4-(1H-imidazol-2-yl)phenyl]-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 CID67294893
Molecular FormulaC27H25FN10O2
Molecular Weight540.56 g/mol
Exact Mass540.21
IUPAC Name1-[7-amino-3-[3-fluoro-4-(1H-imidazol-2-yl)phenyl]-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(-c4ncc[nH]4)c(F)c3)cnn2c1N
InChIInChI=1S/C27H25FN10O2/c1-13(39)21-22(15-8-16-3-4-17(9-15)37(16)27(40)25-32-12-33-36-25)35-26-19(11-34-38(26)23(21)29)14-2-5-18(20(28)10-14)24-30-6-7-31-24/h2,5-7,10-12,15-17H,3-4,8-9,29H2,1H3,(H,30,31)(H,32,33,36)/t15?,16-,17+
InChIKeyNQADFVLMFDDWTE-ALOPSCKCSA-N
XLogP3.38
TPSA163.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.56
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[7-amino-3-[3-fluoro-4-(1H-imidazol-2-yl)phenyl]-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-[3-fluoro-4-(1H-imidazol-2-yl)phenyl]-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-[3-fluoro-4-(1H-imidazol-2-yl)phenyl]-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 67294893) is 1-[7-amino-3-[3-fluoro-4-(1H-imidazol-2-yl)phenyl]-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-[3-fluoro-4-(1H-imidazol-2-yl)phenyl]-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-[3-fluoro-4-(1H-imidazol-2-yl)phenyl]-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(-c4ncc[nH]4)c(F)c3)cnn2c1N.
What is the InChIKey of 1-[7-amino-3-[3-fluoro-4-(1H-imidazol-2-yl)phenyl]-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 NQADFVLMFDDWTE-ALOPSCKCSA-N. The full InChI is InChI=1S/C27H25FN10O2/c1-13(39)21-22(15-8-16-3-4-17(9-15)37(16)27(40)25-32-12-33-36-25)35-26-19(11-34-38(26)23(21)29)14-2-5-18(20(28)10-14)24-30-6-7-31-24/h2,5-7,10-12,15-17H,3-4,8-9,29H2,1H3,(H,30,31)(H,32,33,36)/t15?,16-,17+.
What are the key properties of 1-[7-amino-3-[3-fluoro-4-(1H-imidazol-2-yl)phenyl]-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-[3-fluoro-4-(1H-imidazol-2-yl)phenyl]-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 540.56 g/mol, XLogP of 3.38, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-amino-3-[3-fluoro-4-(1H-imidazol-2-yl)phenyl]-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 67294893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).