N-[5-[(1S,5R)-3-[7-amino-6-cyclopropyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-1,2,4-triazol-3-yl]acetamide

C32H32N10O2 — CID 67295070

IUPACN-[5-[(1S,5R)-3-[7-amino-6-cyclopropyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-1,2,4-triazol-3-yl]acetamide
SMILESCC(=O)Nc1n[nH]c(C(=O)N2[C@@H]3CC[C@H]2CC(c2nc4c(-c5ccc(-c6ccccc6)nc5)cnn4c(N)c2C2CC2)C3)n1
InChIInChI=1S/C32H32N10O2/c1-17(43)36-32-38-29(39-40-32)31(44)41-22-10-11-23(41)14-21(13-22)27-26(19-7-8-19)28(33)42-30(37-27)24(16-35-42)20-9-12-25(34-15-20)18-5-3-2-4-6-18/h2-6,9,12,15-16,19,21-23H,7-8,10-11,13-14,33H2,1H3,(H2,36,38,39,40,43)/t21?,22-,23+
InChIKeyLJLHKDIIXSMDGA-NOTZXAQLSA-N
MW588.68 g/mol
LogP4.55
Rot. Bonds6

About N-[5-[(1S,5R)-3-[7-amino-6-cyclopropyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-1,2,4-triazol-3-yl]acetamide

N-[5-[(1S,5R)-3-[7-amino-6-cyclopropyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-1,2,4-triazol-3-yl]acetamide (PubChem CID 67295070) has the molecular formula C32H32N10O2 and a molecular weight of 588.68 g/mol. Its IUPAC name is N-[5-[(1S,5R)-3-[7-amino-6-cyclopropyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound NameN-[5-[(1S,5R)-3-[7-amino-6-cyclopropyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-1,2,4-triazol-3-yl]acetamide
PubChem CID67295070
Molecular FormulaC32H32N10O2
Molecular Weight588.68 g/mol
Exact Mass588.27
IUPAC NameN-[5-[(1S,5R)-3-[7-amino-6-cyclopropyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-1,2,4-triazol-3-yl]acetamide
SMILESCC(=O)Nc1n[nH]c(C(=O)N2[C@@H]3CC[C@H]2CC(c2nc4c(-c5ccc(-c6ccccc6)nc5)cnn4c(N)c2C2CC2)C3)n1
InChIInChI=1S/C32H32N10O2/c1-17(43)36-32-38-29(39-40-32)31(44)41-22-10-11-23(41)14-21(13-22)27-26(19-7-8-19)28(33)42-30(37-27)24(16-35-42)20-9-12-25(34-15-20)18-5-3-2-4-6-18/h2-6,9,12,15-16,19,21-23H,7-8,10-11,13-14,33H2,1H3,(H2,36,38,39,40,43)/t21?,22-,23+
InChIKeyLJLHKDIIXSMDGA-NOTZXAQLSA-N
XLogP4.55
TPSA160.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.68
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[5-[(1S,5R)-3-[7-amino-6-cyclopropyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-1,2,4-triazol-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(1S,5R)-3-[7-amino-6-cyclopropyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of N-[5-[(1S,5R)-3-[7-amino-6-cyclopropyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-1,2,4-triazol-3-yl]acetamide (CID 67295070) is N-[5-[(1S,5R)-3-[7-amino-6-cyclopropyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for N-[5-[(1S,5R)-3-[7-amino-6-cyclopropyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for N-[5-[(1S,5R)-3-[7-amino-6-cyclopropyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-1,2,4-triazol-3-yl]acetamide is CC(=O)Nc1n[nH]c(C(=O)N2[C@@H]3CC[C@H]2CC(c2nc4c(-c5ccc(-c6ccccc6)nc5)cnn4c(N)c2C2CC2)C3)n1.
What is the InChIKey of N-[5-[(1S,5R)-3-[7-amino-6-cyclopropyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-1,2,4-triazol-3-yl]acetamide?
The InChIKey is LJLHKDIIXSMDGA-NOTZXAQLSA-N. The full InChI is InChI=1S/C32H32N10O2/c1-17(43)36-32-38-29(39-40-32)31(44)41-22-10-11-23(41)14-21(13-22)27-26(19-7-8-19)28(33)42-30(37-27)24(16-35-42)20-9-12-25(34-15-20)18-5-3-2-4-6-18/h2-6,9,12,15-16,19,21-23H,7-8,10-11,13-14,33H2,1H3,(H2,36,38,39,40,43)/t21?,22-,23+.
What are the key properties of N-[5-[(1S,5R)-3-[7-amino-6-cyclopropyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-1,2,4-triazol-3-yl]acetamide?
N-[5-[(1S,5R)-3-[7-amino-6-cyclopropyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-1,2,4-triazol-3-yl]acetamide has a molecular weight of 588.68 g/mol, XLogP of 4.55, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1S,5R)-3-[7-amino-6-cyclopropyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 67295070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).