5-bromo-6-[4-[1-(4-cyanobenzoyl)piperidin-4-yl]piperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide

C30H29BrF2N6O2 — CID 59427402

IUPAC5-bromo-6-[4-[1-(4-cyanobenzoyl)piperidin-4-yl]piperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
SMILESN#Cc1ccc(C(=O)N2CCC(N3CCN(c4ncc(C(=O)NCc5ccc(F)c(F)c5)cc4Br)CC3)CC2)cc1
InChIInChI=1S/C30H29BrF2N6O2/c31-25-16-23(29(40)36-18-21-3-6-26(32)27(33)15-21)19-35-28(25)38-13-11-37(12-14-38)24-7-9-39(10-8-24)30(41)22-4-1-20(17-34)2-5-22/h1-6,15-16,19,24H,7-14,18H2,(H,36,40)
InChIKeyGVBKHSASWIGMOJ-UHFFFAOYSA-N
MW623.50 g/mol
LogP4.35
Rot. Bonds6

About 5-bromo-6-[4-[1-(4-cyanobenzoyl)piperidin-4-yl]piperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide

5-bromo-6-[4-[1-(4-cyanobenzoyl)piperidin-4-yl]piperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide (PubChem CID 59427402) has the molecular formula C30H29BrF2N6O2 and a molecular weight of 623.50 g/mol. Its IUPAC name is 5-bromo-6-[4-[1-(4-cyanobenzoyl)piperidin-4-yl]piperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-6-[4-[1-(4-cyanobenzoyl)piperidin-4-yl]piperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
PubChem CID59427402
Molecular FormulaC30H29BrF2N6O2
Molecular Weight623.50 g/mol
Exact Mass622.15
IUPAC Name5-bromo-6-[4-[1-(4-cyanobenzoyl)piperidin-4-yl]piperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
SMILESN#Cc1ccc(C(=O)N2CCC(N3CCN(c4ncc(C(=O)NCc5ccc(F)c(F)c5)cc4Br)CC3)CC2)cc1
InChIInChI=1S/C30H29BrF2N6O2/c31-25-16-23(29(40)36-18-21-3-6-26(32)27(33)15-21)19-35-28(25)38-13-11-37(12-14-38)24-7-9-39(10-8-24)30(41)22-4-1-20(17-34)2-5-22/h1-6,15-16,19,24H,7-14,18H2,(H,36,40)
InChIKeyGVBKHSASWIGMOJ-UHFFFAOYSA-N
XLogP4.35
TPSA92.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.50
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[4-[1-(4-cyanobenzoyl)piperidin-4-yl]piperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?
The IUPAC name of 5-bromo-6-[4-[1-(4-cyanobenzoyl)piperidin-4-yl]piperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide (CID 59427402) is 5-bromo-6-[4-[1-(4-cyanobenzoyl)piperidin-4-yl]piperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-6-[4-[1-(4-cyanobenzoyl)piperidin-4-yl]piperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-6-[4-[1-(4-cyanobenzoyl)piperidin-4-yl]piperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide is N#Cc1ccc(C(=O)N2CCC(N3CCN(c4ncc(C(=O)NCc5ccc(F)c(F)c5)cc4Br)CC3)CC2)cc1.
What is the InChIKey of 5-bromo-6-[4-[1-(4-cyanobenzoyl)piperidin-4-yl]piperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?
The InChIKey is GVBKHSASWIGMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29BrF2N6O2/c31-25-16-23(29(40)36-18-21-3-6-26(32)27(33)15-21)19-35-28(25)38-13-11-37(12-14-38)24-7-9-39(10-8-24)30(41)22-4-1-20(17-34)2-5-22/h1-6,15-16,19,24H,7-14,18H2,(H,36,40).
What are the key properties of 5-bromo-6-[4-[1-(4-cyanobenzoyl)piperidin-4-yl]piperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?
5-bromo-6-[4-[1-(4-cyanobenzoyl)piperidin-4-yl]piperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide has a molecular weight of 623.50 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[4-[1-(4-cyanobenzoyl)piperidin-4-yl]piperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 59427402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).