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

C30H31BrF2N6O — CID 59427622

IUPAC5-bromo-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
SMILESN#Cc1ccc(CN2CCC(N3CCN(c4ncc(C(=O)NCc5ccc(F)c(F)c5)cc4Br)CC3)CC2)cc1
InChIInChI=1S/C30H31BrF2N6O/c31-26-16-24(30(40)36-18-23-5-6-27(32)28(33)15-23)19-35-29(26)39-13-11-38(12-14-39)25-7-9-37(10-8-25)20-22-3-1-21(17-34)2-4-22/h1-6,15-16,19,25H,7-14,18,20H2,(H,36,40)
InChIKeyTUMMBCJYCKPMKA-UHFFFAOYSA-N
MW609.52 g/mol
LogP4.71
Rot. Bonds7

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

5-bromo-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide (PubChem CID 59427622) has the molecular formula C30H31BrF2N6O and a molecular weight of 609.52 g/mol. Its IUPAC name is 5-bromo-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
PubChem CID59427622
Molecular FormulaC30H31BrF2N6O
Molecular Weight609.52 g/mol
Exact Mass608.17
IUPAC Name5-bromo-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
SMILESN#Cc1ccc(CN2CCC(N3CCN(c4ncc(C(=O)NCc5ccc(F)c(F)c5)cc4Br)CC3)CC2)cc1
InChIInChI=1S/C30H31BrF2N6O/c31-26-16-24(30(40)36-18-23-5-6-27(32)28(33)15-23)19-35-29(26)39-13-11-38(12-14-39)25-7-9-37(10-8-25)20-22-3-1-21(17-34)2-4-22/h1-6,15-16,19,25H,7-14,18,20H2,(H,36,40)
InChIKeyTUMMBCJYCKPMKA-UHFFFAOYSA-N
XLogP4.71
TPSA75.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.52
LogP ≤ 54.71
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-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?
The IUPAC name of 5-bromo-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide (CID 59427622) is 5-bromo-6-[4-[1-[(4-cyanophenyl)methyl]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-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide is N#Cc1ccc(CN2CCC(N3CCN(c4ncc(C(=O)NCc5ccc(F)c(F)c5)cc4Br)CC3)CC2)cc1.
What is the InChIKey of 5-bromo-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?
The InChIKey is TUMMBCJYCKPMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31BrF2N6O/c31-26-16-24(30(40)36-18-23-5-6-27(32)28(33)15-23)19-35-29(26)39-13-11-38(12-14-39)25-7-9-37(10-8-25)20-22-3-1-21(17-34)2-4-22/h1-6,15-16,19,25H,7-14,18,20H2,(H,36,40).
What are the key properties of 5-bromo-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?
5-bromo-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide has a molecular weight of 609.52 g/mol, XLogP of 4.71, 7 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-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 59427622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).