1-[5-[[5-(6-amino-2-pyridinyl)-2-chlorophenyl]methylamino]-1-phenylpyrazole-3-carbonyl]piperidine-3-carboxamide

C28H28ClN7O2 — CID 130200449

IUPAC1-[5-[[5-(6-amino-2-pyridinyl)-2-chlorophenyl]methylamino]-1-phenylpyrazole-3-carbonyl]piperidine-3-carboxamide
SMILESNC(=O)C1CCCN(C(=O)c2cc(NCc3cc(-c4cccc(N)n4)ccc3Cl)n(-c3ccccc3)n2)C1
InChIInChI=1S/C28H28ClN7O2/c29-22-12-11-18(23-9-4-10-25(30)33-23)14-20(22)16-32-26-15-24(34-36(26)21-7-2-1-3-8-21)28(38)35-13-5-6-19(17-35)27(31)37/h1-4,7-12,14-15,19,32H,5-6,13,16-17H2,(H2,30,33)(H2,31,37)
InChIKeyUGAUAHHLQKGSIR-UHFFFAOYSA-N
MW530.03 g/mol
LogP4.12
Rot. Bonds7

About 1-[5-[[5-(6-amino-2-pyridinyl)-2-chlorophenyl]methylamino]-1-phenylpyrazole-3-carbonyl]piperidine-3-carboxamide

1-[5-[[5-(6-amino-2-pyridinyl)-2-chlorophenyl]methylamino]-1-phenylpyrazole-3-carbonyl]piperidine-3-carboxamide (PubChem CID 130200449) has the molecular formula C28H28ClN7O2 and a molecular weight of 530.03 g/mol. Its IUPAC name is 1-[5-[[5-(6-amino-2-pyridinyl)-2-chlorophenyl]methylamino]-1-phenylpyrazole-3-carbonyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[5-[[5-(6-amino-2-pyridinyl)-2-chlorophenyl]methylamino]-1-phenylpyrazole-3-carbonyl]piperidine-3-carboxamide
PubChem CID130200449
Molecular FormulaC28H28ClN7O2
Molecular Weight530.03 g/mol
Exact Mass529.20
IUPAC Name1-[5-[[5-(6-amino-2-pyridinyl)-2-chlorophenyl]methylamino]-1-phenylpyrazole-3-carbonyl]piperidine-3-carboxamide
SMILESNC(=O)C1CCCN(C(=O)c2cc(NCc3cc(-c4cccc(N)n4)ccc3Cl)n(-c3ccccc3)n2)C1
InChIInChI=1S/C28H28ClN7O2/c29-22-12-11-18(23-9-4-10-25(30)33-23)14-20(22)16-32-26-15-24(34-36(26)21-7-2-1-3-8-21)28(38)35-13-5-6-19(17-35)27(31)37/h1-4,7-12,14-15,19,32H,5-6,13,16-17H2,(H2,30,33)(H2,31,37)
InChIKeyUGAUAHHLQKGSIR-UHFFFAOYSA-N
XLogP4.12
TPSA132.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.03
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[5-(6-amino-2-pyridinyl)-2-chlorophenyl]methylamino]-1-phenylpyrazole-3-carbonyl]piperidine-3-carboxamide?
The IUPAC name of 1-[5-[[5-(6-amino-2-pyridinyl)-2-chlorophenyl]methylamino]-1-phenylpyrazole-3-carbonyl]piperidine-3-carboxamide (CID 130200449) is 1-[5-[[5-(6-amino-2-pyridinyl)-2-chlorophenyl]methylamino]-1-phenylpyrazole-3-carbonyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[5-[[5-(6-amino-2-pyridinyl)-2-chlorophenyl]methylamino]-1-phenylpyrazole-3-carbonyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[5-[[5-(6-amino-2-pyridinyl)-2-chlorophenyl]methylamino]-1-phenylpyrazole-3-carbonyl]piperidine-3-carboxamide is NC(=O)C1CCCN(C(=O)c2cc(NCc3cc(-c4cccc(N)n4)ccc3Cl)n(-c3ccccc3)n2)C1.
What is the InChIKey of 1-[5-[[5-(6-amino-2-pyridinyl)-2-chlorophenyl]methylamino]-1-phenylpyrazole-3-carbonyl]piperidine-3-carboxamide?
The InChIKey is UGAUAHHLQKGSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN7O2/c29-22-12-11-18(23-9-4-10-25(30)33-23)14-20(22)16-32-26-15-24(34-36(26)21-7-2-1-3-8-21)28(38)35-13-5-6-19(17-35)27(31)37/h1-4,7-12,14-15,19,32H,5-6,13,16-17H2,(H2,30,33)(H2,31,37).
What are the key properties of 1-[5-[[5-(6-amino-2-pyridinyl)-2-chlorophenyl]methylamino]-1-phenylpyrazole-3-carbonyl]piperidine-3-carboxamide?
1-[5-[[5-(6-amino-2-pyridinyl)-2-chlorophenyl]methylamino]-1-phenylpyrazole-3-carbonyl]piperidine-3-carboxamide has a molecular weight of 530.03 g/mol, XLogP of 4.12, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[5-(6-amino-2-pyridinyl)-2-chlorophenyl]methylamino]-1-phenylpyrazole-3-carbonyl]piperidine-3-carboxamide is sourced from PubChem (CID 130200449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).