5-[[5-(6-amino-2-pyridinyl)-2-chlorobenzoyl]amino]-N-[(1R)-3-oxocyclopentyl]-1-phenylpyrazole-3-carboxamide

C27H23ClN6O3 — CID 162001161

IUPAC5-[[5-(6-amino-2-pyridinyl)-2-chlorobenzoyl]amino]-N-[(1R)-3-oxocyclopentyl]-1-phenylpyrazole-3-carboxamide
SMILESNc1cccc(-c2ccc(Cl)c(C(=O)Nc3cc(C(=O)N[C@@H]4CCC(=O)C4)nn3-c3ccccc3)c2)n1
InChIInChI=1S/C27H23ClN6O3/c28-21-12-9-16(22-7-4-8-24(29)31-22)13-20(21)26(36)32-25-15-23(27(37)30-17-10-11-19(35)14-17)33-34(25)18-5-2-1-3-6-18/h1-9,12-13,15,17H,10-11,14H2,(H2,29,31)(H,30,37)(H,32,36)/t17-/m1/s1
InChIKeyYSFQKINVNRCYLJ-QGZVFWFLSA-N
MW514.97 g/mol
LogP4.27
Rot. Bonds6

About 5-[[5-(6-amino-2-pyridinyl)-2-chlorobenzoyl]amino]-N-[(1R)-3-oxocyclopentyl]-1-phenylpyrazole-3-carboxamide

5-[[5-(6-amino-2-pyridinyl)-2-chlorobenzoyl]amino]-N-[(1R)-3-oxocyclopentyl]-1-phenylpyrazole-3-carboxamide (PubChem CID 162001161) has the molecular formula C27H23ClN6O3 and a molecular weight of 514.97 g/mol. Its IUPAC name is 5-[[5-(6-amino-2-pyridinyl)-2-chlorobenzoyl]amino]-N-[(1R)-3-oxocyclopentyl]-1-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[[5-(6-amino-2-pyridinyl)-2-chlorobenzoyl]amino]-N-[(1R)-3-oxocyclopentyl]-1-phenylpyrazole-3-carboxamide
PubChem CID162001161
Molecular FormulaC27H23ClN6O3
Molecular Weight514.97 g/mol
Exact Mass514.15
IUPAC Name5-[[5-(6-amino-2-pyridinyl)-2-chlorobenzoyl]amino]-N-[(1R)-3-oxocyclopentyl]-1-phenylpyrazole-3-carboxamide
SMILESNc1cccc(-c2ccc(Cl)c(C(=O)Nc3cc(C(=O)N[C@@H]4CCC(=O)C4)nn3-c3ccccc3)c2)n1
InChIInChI=1S/C27H23ClN6O3/c28-21-12-9-16(22-7-4-8-24(29)31-22)13-20(21)26(36)32-25-15-23(27(37)30-17-10-11-19(35)14-17)33-34(25)18-5-2-1-3-6-18/h1-9,12-13,15,17H,10-11,14H2,(H2,29,31)(H,30,37)(H,32,36)/t17-/m1/s1
InChIKeyYSFQKINVNRCYLJ-QGZVFWFLSA-N
XLogP4.27
TPSA132.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.97
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(6-amino-2-pyridinyl)-2-chlorobenzoyl]amino]-N-[(1R)-3-oxocyclopentyl]-1-phenylpyrazole-3-carboxamide?
The IUPAC name of 5-[[5-(6-amino-2-pyridinyl)-2-chlorobenzoyl]amino]-N-[(1R)-3-oxocyclopentyl]-1-phenylpyrazole-3-carboxamide (CID 162001161) is 5-[[5-(6-amino-2-pyridinyl)-2-chlorobenzoyl]amino]-N-[(1R)-3-oxocyclopentyl]-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 5-[[5-(6-amino-2-pyridinyl)-2-chlorobenzoyl]amino]-N-[(1R)-3-oxocyclopentyl]-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for 5-[[5-(6-amino-2-pyridinyl)-2-chlorobenzoyl]amino]-N-[(1R)-3-oxocyclopentyl]-1-phenylpyrazole-3-carboxamide is Nc1cccc(-c2ccc(Cl)c(C(=O)Nc3cc(C(=O)N[C@@H]4CCC(=O)C4)nn3-c3ccccc3)c2)n1.
What is the InChIKey of 5-[[5-(6-amino-2-pyridinyl)-2-chlorobenzoyl]amino]-N-[(1R)-3-oxocyclopentyl]-1-phenylpyrazole-3-carboxamide?
The InChIKey is YSFQKINVNRCYLJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H23ClN6O3/c28-21-12-9-16(22-7-4-8-24(29)31-22)13-20(21)26(36)32-25-15-23(27(37)30-17-10-11-19(35)14-17)33-34(25)18-5-2-1-3-6-18/h1-9,12-13,15,17H,10-11,14H2,(H2,29,31)(H,30,37)(H,32,36)/t17-/m1/s1.
What are the key properties of 5-[[5-(6-amino-2-pyridinyl)-2-chlorobenzoyl]amino]-N-[(1R)-3-oxocyclopentyl]-1-phenylpyrazole-3-carboxamide?
5-[[5-(6-amino-2-pyridinyl)-2-chlorobenzoyl]amino]-N-[(1R)-3-oxocyclopentyl]-1-phenylpyrazole-3-carboxamide has a molecular weight of 514.97 g/mol, XLogP of 4.27, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(6-amino-2-pyridinyl)-2-chlorobenzoyl]amino]-N-[(1R)-3-oxocyclopentyl]-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 162001161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).