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

C30H33ClF2N6O3 — CID 11635731

IUPAC5-chloro-6-[4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[1-(4-nitrophenyl)ethyl]pyridine-3-carboxamide
SMILESCC(NC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(F)c(F)c4)CC3)CC2)c(Cl)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H33ClF2N6O3/c1-20(22-3-5-25(6-4-22)39(41)42)35-30(40)23-17-26(31)29(34-18-23)38-14-12-37(13-15-38)24-8-10-36(11-9-24)19-21-2-7-27(32)28(33)16-21/h2-7,16-18,20,24H,8-15,19H2,1H3,(H,35,40)
InChIKeyWPQHVHJFMYWPAY-UHFFFAOYSA-N
MW599.08 g/mol
LogP5.20
Rot. Bonds8

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

5-chloro-6-[4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[1-(4-nitrophenyl)ethyl]pyridine-3-carboxamide (PubChem CID 11635731) has the molecular formula C30H33ClF2N6O3 and a molecular weight of 599.08 g/mol. Its IUPAC name is 5-chloro-6-[4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[1-(4-nitrophenyl)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-6-[4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[1-(4-nitrophenyl)ethyl]pyridine-3-carboxamide
PubChem CID11635731
Molecular FormulaC30H33ClF2N6O3
Molecular Weight599.08 g/mol
Exact Mass598.23
IUPAC Name5-chloro-6-[4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[1-(4-nitrophenyl)ethyl]pyridine-3-carboxamide
SMILESCC(NC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(F)c(F)c4)CC3)CC2)c(Cl)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H33ClF2N6O3/c1-20(22-3-5-25(6-4-22)39(41)42)35-30(40)23-17-26(31)29(34-18-23)38-14-12-37(13-15-38)24-8-10-36(11-9-24)19-21-2-7-27(32)28(33)16-21/h2-7,16-18,20,24H,8-15,19H2,1H3,(H,35,40)
InChIKeyWPQHVHJFMYWPAY-UHFFFAOYSA-N
XLogP5.20
TPSA94.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.08
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-chloro-6-[4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[1-(4-nitrophenyl)ethyl]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-Bisanilinopyrimidine, 10
CID 44139710
Rac-(5-chloro-6-(6-methylpyridin-3-ylamino)pyridin-3-yl)(2-ethylpiperidin-1-yl)methanone
CID 23725698
(5-Chloro-6-((6-methylpyridin-3-yl)amino)pyridin-3-yl)-((2R)-2-ethylpiperidin-1-yl)methanone
CID 23725699
(S)-5-chloro-6-(4-(1-(4-chloro-2-fluorobenzyl)piperidin-4-yl)-3-ethylpiperazin-1-yl)-N-ethylnicotinamide
CID 11569938
(S)-5-chloro-6-(4-(1-(4-chlorobenzyl)piperidin-4-yl)-3-ethylpiperazin-1-yl)-N-ethylnicotinamide
CID 44592137
4-{[2-({4-[2-(4-Acetylpiperazin-1-Yl)-2-Oxoethyl]phenyl}amino)-5-Fluoropyrimidin-4-Yl]amino}-N-(2-Chlorophenyl)benzamide
CID 42628077
CID 155516420
CID 155516420
CID 155521505
CID 155521505
CID 155525581
CID 155525581
CID 155527907
CID 155527907
CID 155540641
CID 155540641
CID 155559311
CID 155559311

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[1-(4-nitrophenyl)ethyl]pyridine-3-carboxamide?
The IUPAC name of 5-chloro-6-[4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[1-(4-nitrophenyl)ethyl]pyridine-3-carboxamide (CID 11635731) is 5-chloro-6-[4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[1-(4-nitrophenyl)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-6-[4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[1-(4-nitrophenyl)ethyl]pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-6-[4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[1-(4-nitrophenyl)ethyl]pyridine-3-carboxamide is CC(NC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(F)c(F)c4)CC3)CC2)c(Cl)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-chloro-6-[4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[1-(4-nitrophenyl)ethyl]pyridine-3-carboxamide?
The InChIKey is WPQHVHJFMYWPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF2N6O3/c1-20(22-3-5-25(6-4-22)39(41)42)35-30(40)23-17-26(31)29(34-18-23)38-14-12-37(13-15-38)24-8-10-36(11-9-24)19-21-2-7-27(32)28(33)16-21/h2-7,16-18,20,24H,8-15,19H2,1H3,(H,35,40).
What are the key properties of 5-chloro-6-[4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[1-(4-nitrophenyl)ethyl]pyridine-3-carboxamide?
5-chloro-6-[4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[1-(4-nitrophenyl)ethyl]pyridine-3-carboxamide has a molecular weight of 599.08 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[1-(4-nitrophenyl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 11635731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).