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

C29H31BrClF2N5O — CID 59427572

IUPACN-[(4-bromophenyl)methyl]-5-chloro-6-[4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
SMILESO=C(NCc1ccc(Br)cc1)c1cnc(N2CCN(C3CCN(Cc4ccc(F)c(F)c4)CC3)CC2)c(Cl)c1
InChIInChI=1S/C29H31BrClF2N5O/c30-23-4-1-20(2-5-23)17-35-29(39)22-16-25(31)28(34-18-22)38-13-11-37(12-14-38)24-7-9-36(10-8-24)19-21-3-6-26(32)27(33)15-21/h1-6,15-16,18,24H,7-14,17,19H2,(H,35,39)
InChIKeyHWZLOWCUHCNDBE-UHFFFAOYSA-N
MW618.95 g/mol
LogP5.49
Rot. Bonds7

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

N-[(4-bromophenyl)methyl]-5-chloro-6-[4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide (PubChem CID 59427572) has the molecular formula C29H31BrClF2N5O and a molecular weight of 618.95 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-5-chloro-6-[4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-5-chloro-6-[4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
PubChem CID59427572
Molecular FormulaC29H31BrClF2N5O
Molecular Weight618.95 g/mol
Exact Mass617.14
IUPAC NameN-[(4-bromophenyl)methyl]-5-chloro-6-[4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
SMILESO=C(NCc1ccc(Br)cc1)c1cnc(N2CCN(C3CCN(Cc4ccc(F)c(F)c4)CC3)CC2)c(Cl)c1
InChIInChI=1S/C29H31BrClF2N5O/c30-23-4-1-20(2-5-23)17-35-29(39)22-16-25(31)28(34-18-22)38-13-11-37(12-14-38)24-7-9-36(10-8-24)19-21-3-6-26(32)27(33)15-21/h1-6,15-16,18,24H,7-14,17,19H2,(H,35,39)
InChIKeyHWZLOWCUHCNDBE-UHFFFAOYSA-N
XLogP5.49
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.95
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-5-chloro-6-[4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-5-chloro-6-[4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide (CID 59427572) is N-[(4-bromophenyl)methyl]-5-chloro-6-[4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-5-chloro-6-[4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-5-chloro-6-[4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide is O=C(NCc1ccc(Br)cc1)c1cnc(N2CCN(C3CCN(Cc4ccc(F)c(F)c4)CC3)CC2)c(Cl)c1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-5-chloro-6-[4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?
The InChIKey is HWZLOWCUHCNDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrClF2N5O/c30-23-4-1-20(2-5-23)17-35-29(39)22-16-25(31)28(34-18-22)38-13-11-37(12-14-38)24-7-9-36(10-8-24)19-21-3-6-26(32)27(33)15-21/h1-6,15-16,18,24H,7-14,17,19H2,(H,35,39).
What are the key properties of N-[(4-bromophenyl)methyl]-5-chloro-6-[4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?
N-[(4-bromophenyl)methyl]-5-chloro-6-[4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 618.95 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-5-chloro-6-[4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 59427572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).