5-bromo-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide

C30H33BrClF2N5O — CID 59427491

IUPAC5-bromo-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
SMILESC[C@H]1CN(c2ncc(C(=O)NCc3ccc(F)c(F)c3)cc2Br)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C30H33BrClF2N5O/c1-20-18-38(12-13-39(20)25-8-10-37(11-9-25)19-21-2-5-24(32)6-3-21)29-26(31)15-23(17-35-29)30(40)36-16-22-4-7-27(33)28(34)14-22/h2-7,14-15,17,20,25H,8-13,16,18-19H2,1H3,(H,36,40)/t20-/m0/s1
InChIKeyXBIFJHVKJHGLSN-FQEVSTJZSA-N
MW632.98 g/mol
LogP5.88
Rot. Bonds7

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

5-bromo-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide (PubChem CID 59427491) has the molecular formula C30H33BrClF2N5O and a molecular weight of 632.98 g/mol. Its IUPAC name is 5-bromo-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
PubChem CID59427491
Molecular FormulaC30H33BrClF2N5O
Molecular Weight632.98 g/mol
Exact Mass631.15
IUPAC Name5-bromo-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
SMILESC[C@H]1CN(c2ncc(C(=O)NCc3ccc(F)c(F)c3)cc2Br)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C30H33BrClF2N5O/c1-20-18-38(12-13-39(20)25-8-10-37(11-9-25)19-21-2-5-24(32)6-3-21)29-26(31)15-23(17-35-29)30(40)36-16-22-4-7-27(33)28(34)14-22/h2-7,14-15,17,20,25H,8-13,16,18-19H2,1H3,(H,36,40)/t20-/m0/s1
InChIKeyXBIFJHVKJHGLSN-FQEVSTJZSA-N
XLogP5.88
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.98
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?
The IUPAC name of 5-bromo-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide (CID 59427491) is 5-bromo-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide is C[C@H]1CN(c2ncc(C(=O)NCc3ccc(F)c(F)c3)cc2Br)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 5-bromo-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?
The InChIKey is XBIFJHVKJHGLSN-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H33BrClF2N5O/c1-20-18-38(12-13-39(20)25-8-10-37(11-9-25)19-21-2-5-24(32)6-3-21)29-26(31)15-23(17-35-29)30(40)36-16-22-4-7-27(33)28(34)14-22/h2-7,14-15,17,20,25H,8-13,16,18-19H2,1H3,(H,36,40)/t20-/m0/s1.
What are the key properties of 5-bromo-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?
5-bromo-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide has a molecular weight of 632.98 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 59427491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).