4-bromo-5-[(2-chlorobenzoyl)amino]-1-pyridin-2-yl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide

C28H27BrClN7O2 — CID 23630613

IUPAC4-bromo-5-[(2-chlorobenzoyl)amino]-1-pyridin-2-yl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide
SMILESO=C(Nc1c(Br)c(C(=O)NCCC2CCN(c3ccncc3)CC2)nn1-c1ccccn1)c1ccccc1Cl
InChIInChI=1S/C28H27BrClN7O2/c29-24-25(28(39)33-16-8-19-11-17-36(18-12-19)20-9-14-31-15-10-20)35-37(23-7-3-4-13-32-23)26(24)34-27(38)21-5-1-2-6-22(21)30/h1-7,9-10,13-15,19H,8,11-12,16-18H2,(H,33,39)(H,34,38)
InChIKeyORKQIUFOLCPTAN-UHFFFAOYSA-N
MW608.93 g/mol
LogP5.37
Rot. Bonds8

About 4-bromo-5-[(2-chlorobenzoyl)amino]-1-pyridin-2-yl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide

4-bromo-5-[(2-chlorobenzoyl)amino]-1-pyridin-2-yl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide (PubChem CID 23630613) has the molecular formula C28H27BrClN7O2 and a molecular weight of 608.93 g/mol. Its IUPAC name is 4-bromo-5-[(2-chlorobenzoyl)amino]-1-pyridin-2-yl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-5-[(2-chlorobenzoyl)amino]-1-pyridin-2-yl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide
PubChem CID23630613
Molecular FormulaC28H27BrClN7O2
Molecular Weight608.93 g/mol
Exact Mass607.11
IUPAC Name4-bromo-5-[(2-chlorobenzoyl)amino]-1-pyridin-2-yl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide
SMILESO=C(Nc1c(Br)c(C(=O)NCCC2CCN(c3ccncc3)CC2)nn1-c1ccccn1)c1ccccc1Cl
InChIInChI=1S/C28H27BrClN7O2/c29-24-25(28(39)33-16-8-19-11-17-36(18-12-19)20-9-14-31-15-10-20)35-37(23-7-3-4-13-32-23)26(24)34-27(38)21-5-1-2-6-22(21)30/h1-7,9-10,13-15,19H,8,11-12,16-18H2,(H,33,39)(H,34,38)
InChIKeyORKQIUFOLCPTAN-UHFFFAOYSA-N
XLogP5.37
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.93
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(2-chlorobenzoyl)amino]-1-pyridin-2-yl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-5-[(2-chlorobenzoyl)amino]-1-pyridin-2-yl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide (CID 23630613) is 4-bromo-5-[(2-chlorobenzoyl)amino]-1-pyridin-2-yl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-5-[(2-chlorobenzoyl)amino]-1-pyridin-2-yl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-5-[(2-chlorobenzoyl)amino]-1-pyridin-2-yl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide is O=C(Nc1c(Br)c(C(=O)NCCC2CCN(c3ccncc3)CC2)nn1-c1ccccn1)c1ccccc1Cl.
What is the InChIKey of 4-bromo-5-[(2-chlorobenzoyl)amino]-1-pyridin-2-yl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide?
The InChIKey is ORKQIUFOLCPTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrClN7O2/c29-24-25(28(39)33-16-8-19-11-17-36(18-12-19)20-9-14-31-15-10-20)35-37(23-7-3-4-13-32-23)26(24)34-27(38)21-5-1-2-6-22(21)30/h1-7,9-10,13-15,19H,8,11-12,16-18H2,(H,33,39)(H,34,38).
What are the key properties of 4-bromo-5-[(2-chlorobenzoyl)amino]-1-pyridin-2-yl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide?
4-bromo-5-[(2-chlorobenzoyl)amino]-1-pyridin-2-yl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide has a molecular weight of 608.93 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(2-chlorobenzoyl)amino]-1-pyridin-2-yl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide is sourced from PubChem (CID 23630613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).