(5S)-3-[6-acetyl-7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide

C27H26FN7O2 — CID 71115794

IUPAC(5S)-3-[6-acetyl-7-amino-3-[6-(4-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(-c4ccc(F)cc4)nc3)cnn2c1N
InChIInChI=1S/C27H26FN7O2/c1-14(36)23-24(17-10-19-7-8-20(11-17)34(19)27(30)37)33-26-21(13-32-35(26)25(23)29)16-4-9-22(31-12-16)15-2-5-18(28)6-3-15/h2-6,9,12-13,17,19-20H,7-8,10-11,29H2,1H3,(H2,30,37)/t17?,19-,20?/m0/s1
InChIKeyLDMUUMAJTXSIOM-SYYJFZTOSA-N
MW499.55 g/mol
LogP4.17
Rot. Bonds4

About (5S)-3-[6-acetyl-7-amino-3-[6-(4-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-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 71115794) 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-(4-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-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide
PubChem CID71115794
Molecular FormulaC27H26FN7O2
Molecular Weight499.55 g/mol
Exact Mass499.21
IUPAC Name(5S)-3-[6-acetyl-7-amino-3-[6-(4-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(-c4ccc(F)cc4)nc3)cnn2c1N
InChIInChI=1S/C27H26FN7O2/c1-14(36)23-24(17-10-19-7-8-20(11-17)34(19)27(30)37)33-26-21(13-32-35(26)25(23)29)16-4-9-22(31-12-16)15-2-5-18(28)6-3-15/h2-6,9,12-13,17,19-20H,7-8,10-11,29H2,1H3,(H2,30,37)/t17?,19-,20?/m0/s1
InChIKeyLDMUUMAJTXSIOM-SYYJFZTOSA-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

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-[6-acetyl-7-amino-3-[6-(4-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-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide (CID 71115794) is (5S)-3-[6-acetyl-7-amino-3-[6-(4-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-(4-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-(4-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(-c4ccc(F)cc4)nc3)cnn2c1N.
What is the InChIKey of (5S)-3-[6-acetyl-7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is LDMUUMAJTXSIOM-SYYJFZTOSA-N. The full InChI is InChI=1S/C27H26FN7O2/c1-14(36)23-24(17-10-19-7-8-20(11-17)34(19)27(30)37)33-26-21(13-32-35(26)25(23)29)16-4-9-22(31-12-16)15-2-5-18(28)6-3-15/h2-6,9,12-13,17,19-20H,7-8,10-11,29H2,1H3,(H2,30,37)/t17?,19-,20?/m0/s1.
What are the key properties of (5S)-3-[6-acetyl-7-amino-3-[6-(4-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-(4-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-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 71115794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).