6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloro-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-3-carboxamide;molecular hydrogen

C29H33BrCl2FN5O — CID 161237389

IUPAC6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloro-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-3-carboxamide;molecular hydrogen
SMILESO=C(NCc1ccc(F)c(Cl)c1)c1cnc(N2CCN(C3CCN(Cc4ccc(Br)cc4)CC3)CC2)c(Cl)c1.[H][H]
InChIInChI=1S/C29H31BrCl2FN5O.H2/c30-23-4-1-20(2-5-23)19-36-9-7-24(8-10-36)37-11-13-38(14-12-37)28-26(32)16-22(18-34-28)29(39)35-17-21-3-6-27(33)25(31)15-21;/h1-6,15-16,18,24H,7-14,17,19H2,(H,35,39);1H
InChIKeyUZOBIJKVTXWJKF-UHFFFAOYSA-N
MW637.43 g/mol
LogP6.25
Rot. Bonds7

About 6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloro-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-3-carboxamide;molecular hydrogen

6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloro-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-3-carboxamide;molecular hydrogen (PubChem CID 161237389) has the molecular formula C29H33BrCl2FN5O and a molecular weight of 637.43 g/mol. Its IUPAC name is 6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloro-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-3-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloro-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-3-carboxamide;molecular hydrogen
PubChem CID161237389
Molecular FormulaC29H33BrCl2FN5O
Molecular Weight637.43 g/mol
Exact Mass635.12
IUPAC Name6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloro-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-3-carboxamide;molecular hydrogen
SMILESO=C(NCc1ccc(F)c(Cl)c1)c1cnc(N2CCN(C3CCN(Cc4ccc(Br)cc4)CC3)CC2)c(Cl)c1.[H][H]
InChIInChI=1S/C29H31BrCl2FN5O.H2/c30-23-4-1-20(2-5-23)19-36-9-7-24(8-10-36)37-11-13-38(14-12-37)28-26(32)16-22(18-34-28)29(39)35-17-21-3-6-27(33)25(31)15-21;/h1-6,15-16,18,24H,7-14,17,19H2,(H,35,39);1H
InChIKeyUZOBIJKVTXWJKF-UHFFFAOYSA-N
XLogP6.25
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.43
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloro-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-3-carboxamide;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloro-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-3-carboxamide;molecular hydrogen?
The IUPAC name of 6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloro-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-3-carboxamide;molecular hydrogen (CID 161237389) is 6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloro-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-3-carboxamide;molecular hydrogen.
What is the SMILES notation for 6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloro-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-3-carboxamide;molecular hydrogen?
The canonical SMILES for 6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloro-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-3-carboxamide;molecular hydrogen is O=C(NCc1ccc(F)c(Cl)c1)c1cnc(N2CCN(C3CCN(Cc4ccc(Br)cc4)CC3)CC2)c(Cl)c1.[H][H].
What is the InChIKey of 6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloro-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-3-carboxamide;molecular hydrogen?
The InChIKey is UZOBIJKVTXWJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrCl2FN5O.H2/c30-23-4-1-20(2-5-23)19-36-9-7-24(8-10-36)37-11-13-38(14-12-37)28-26(32)16-22(18-34-28)29(39)35-17-21-3-6-27(33)25(31)15-21;/h1-6,15-16,18,24H,7-14,17,19H2,(H,35,39);1H.
What are the key properties of 6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloro-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-3-carboxamide;molecular hydrogen?
6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloro-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-3-carboxamide;molecular hydrogen has a molecular weight of 637.43 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloro-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-3-carboxamide;molecular hydrogen is sourced from PubChem (CID 161237389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).