(5S)-3-[6-acetyl-7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide

C27H26FN7O2 — CID 71115813

IUPAC(5S)-3-[6-acetyl-7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESCC(=O)c1c(C2CC3CC[C@@H](C2)N3C(N)=O)nc2c(-c3ccc(-c4ccccc4F)nc3)cnn2c1N
InChIInChI=1S/C27H26FN7O2/c1-14(36)23-24(16-10-17-7-8-18(11-16)34(17)27(30)37)33-26-20(13-32-35(26)25(23)29)15-6-9-22(31-12-15)19-4-2-3-5-21(19)28/h2-6,9,12-13,16-18H,7-8,10-11,29H2,1H3,(H2,30,37)/t16?,17-,18?/m0/s1
InChIKeyJPRFQSZXCJHGHC-ADKAHSJRSA-N
MW499.55 g/mol
LogP4.17
Rot. Bonds4

About (5S)-3-[6-acetyl-7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide

(5S)-3-[6-acetyl-7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 71115813) has the molecular formula C27H26FN7O2 and a molecular weight of 499.55 g/mol. Its IUPAC name is (5S)-3-[6-acetyl-7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound Name(5S)-3-[6-acetyl-7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide
PubChem CID71115813
Molecular FormulaC27H26FN7O2
Molecular Weight499.55 g/mol
Exact Mass499.21
IUPAC Name(5S)-3-[6-acetyl-7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESCC(=O)c1c(C2CC3CC[C@@H](C2)N3C(N)=O)nc2c(-c3ccc(-c4ccccc4F)nc3)cnn2c1N
InChIInChI=1S/C27H26FN7O2/c1-14(36)23-24(16-10-17-7-8-18(11-16)34(17)27(30)37)33-26-20(13-32-35(26)25(23)29)15-6-9-22(31-12-15)19-4-2-3-5-21(19)28/h2-6,9,12-13,16-18H,7-8,10-11,29H2,1H3,(H2,30,37)/t16?,17-,18?/m0/s1
InChIKeyJPRFQSZXCJHGHC-ADKAHSJRSA-N
XLogP4.17
TPSA132.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5S)-3-[6-acetyl-7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-[6-acetyl-7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of (5S)-3-[6-acetyl-7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide (CID 71115813) is (5S)-3-[6-acetyl-7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide.
What is the SMILES notation for (5S)-3-[6-acetyl-7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for (5S)-3-[6-acetyl-7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide is CC(=O)c1c(C2CC3CC[C@@H](C2)N3C(N)=O)nc2c(-c3ccc(-c4ccccc4F)nc3)cnn2c1N.
What is the InChIKey of (5S)-3-[6-acetyl-7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is JPRFQSZXCJHGHC-ADKAHSJRSA-N. The full InChI is InChI=1S/C27H26FN7O2/c1-14(36)23-24(16-10-17-7-8-18(11-16)34(17)27(30)37)33-26-20(13-32-35(26)25(23)29)15-6-9-22(31-12-15)19-4-2-3-5-21(19)28/h2-6,9,12-13,16-18H,7-8,10-11,29H2,1H3,(H2,30,37)/t16?,17-,18?/m0/s1.
What are the key properties of (5S)-3-[6-acetyl-7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide?
(5S)-3-[6-acetyl-7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 499.55 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[6-acetyl-7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 71115813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).