(2S)-4-[[5-chloro-2-methyl-3-[(6-methylpyridine-3-carbonyl)amino]phenyl]methyl]-N-(cyclopropylmethyl)-2-methylpiperazine-1-carboxamide

C25H32ClN5O2 — CID 118542405

IUPAC(2S)-4-[[5-chloro-2-methyl-3-[(6-methylpyridine-3-carbonyl)amino]phenyl]methyl]-N-(cyclopropylmethyl)-2-methylpiperazine-1-carboxamide
SMILESCc1ccc(C(=O)Nc2cc(Cl)cc(CN3CCN(C(=O)NCC4CC4)[C@@H](C)C3)c2C)cn1
InChIInChI=1S/C25H32ClN5O2/c1-16-4-7-20(13-27-16)24(32)29-23-11-22(26)10-21(18(23)3)15-30-8-9-31(17(2)14-30)25(33)28-12-19-5-6-19/h4,7,10-11,13,17,19H,5-6,8-9,12,14-15H2,1-3H3,(H,28,33)(H,29,32)/t17-/m0/s1
InChIKeyKRPWZBKNIUWVPG-KRWDZBQOSA-N
MW470.02 g/mol
LogP4.23
Rot. Bonds6

About (2S)-4-[[5-chloro-2-methyl-3-[(6-methylpyridine-3-carbonyl)amino]phenyl]methyl]-N-(cyclopropylmethyl)-2-methylpiperazine-1-carboxamide

(2S)-4-[[5-chloro-2-methyl-3-[(6-methylpyridine-3-carbonyl)amino]phenyl]methyl]-N-(cyclopropylmethyl)-2-methylpiperazine-1-carboxamide (PubChem CID 118542405) has the molecular formula C25H32ClN5O2 and a molecular weight of 470.02 g/mol. Its IUPAC name is (2S)-4-[[5-chloro-2-methyl-3-[(6-methylpyridine-3-carbonyl)amino]phenyl]methyl]-N-(cyclopropylmethyl)-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-4-[[5-chloro-2-methyl-3-[(6-methylpyridine-3-carbonyl)amino]phenyl]methyl]-N-(cyclopropylmethyl)-2-methylpiperazine-1-carboxamide
PubChem CID118542405
Molecular FormulaC25H32ClN5O2
Molecular Weight470.02 g/mol
Exact Mass469.22
IUPAC Name(2S)-4-[[5-chloro-2-methyl-3-[(6-methylpyridine-3-carbonyl)amino]phenyl]methyl]-N-(cyclopropylmethyl)-2-methylpiperazine-1-carboxamide
SMILESCc1ccc(C(=O)Nc2cc(Cl)cc(CN3CCN(C(=O)NCC4CC4)[C@@H](C)C3)c2C)cn1
InChIInChI=1S/C25H32ClN5O2/c1-16-4-7-20(13-27-16)24(32)29-23-11-22(26)10-21(18(23)3)15-30-8-9-31(17(2)14-30)25(33)28-12-19-5-6-19/h4,7,10-11,13,17,19H,5-6,8-9,12,14-15H2,1-3H3,(H,28,33)(H,29,32)/t17-/m0/s1
InChIKeyKRPWZBKNIUWVPG-KRWDZBQOSA-N
XLogP4.23
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.02
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-4-[[5-chloro-2-methyl-3-[(6-methylpyridine-3-carbonyl)amino]phenyl]methyl]-N-(cyclopropylmethyl)-2-methylpiperazine-1-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

4-[[5-chloro-2-methyl-3-[(6-methylpyridine-3-carbonyl)amino]phenyl]methyl]-N-(cyclopropylmethyl)-2-methylpiperazine-1-carboxamide
CID 129072146
N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3R)-oxolane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide
CID 118550238
5-N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]pyridine-2,5-dicarboxamide
CID 140797070
N-[3-[[(3S)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-6-methylpyridine-3-carboxamide
CID 90204353
tert-butyl (2S)-4-[[5-chloro-3-[(6-cyanopyridine-3-carbonyl)amino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 126744740
cyclopentyl 4-[[5-cyano-2-methyl-3-[(6-methylpyridine-3-carbonyl)amino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 118542403
N-[5-fluoro-3-[[4-(3-fluoro-3-methylcyclobutanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-6-methylpyridine-3-carboxamide
CID 90205340
N-[2-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide
CID 90205327
N-[3-[[(3S)-4-butanoyl-3-methylpiperazin-1-yl]methyl]-5-chloro-2-methylphenyl]-5-fluoro-6-methylpyridine-3-carboxamide
CID 118541370
5-chloro-N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide
CID 118542577
N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-cyanopyridine-4-carboxamide
CID 118541235
N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-5-cyano-6-methylpyridine-3-carboxamide
CID 118550190

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[5-chloro-2-methyl-3-[(6-methylpyridine-3-carbonyl)amino]phenyl]methyl]-N-(cyclopropylmethyl)-2-methylpiperazine-1-carboxamide?
The IUPAC name of (2S)-4-[[5-chloro-2-methyl-3-[(6-methylpyridine-3-carbonyl)amino]phenyl]methyl]-N-(cyclopropylmethyl)-2-methylpiperazine-1-carboxamide (CID 118542405) is (2S)-4-[[5-chloro-2-methyl-3-[(6-methylpyridine-3-carbonyl)amino]phenyl]methyl]-N-(cyclopropylmethyl)-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for (2S)-4-[[5-chloro-2-methyl-3-[(6-methylpyridine-3-carbonyl)amino]phenyl]methyl]-N-(cyclopropylmethyl)-2-methylpiperazine-1-carboxamide?
The canonical SMILES for (2S)-4-[[5-chloro-2-methyl-3-[(6-methylpyridine-3-carbonyl)amino]phenyl]methyl]-N-(cyclopropylmethyl)-2-methylpiperazine-1-carboxamide is Cc1ccc(C(=O)Nc2cc(Cl)cc(CN3CCN(C(=O)NCC4CC4)[C@@H](C)C3)c2C)cn1.
What is the InChIKey of (2S)-4-[[5-chloro-2-methyl-3-[(6-methylpyridine-3-carbonyl)amino]phenyl]methyl]-N-(cyclopropylmethyl)-2-methylpiperazine-1-carboxamide?
The InChIKey is KRPWZBKNIUWVPG-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H32ClN5O2/c1-16-4-7-20(13-27-16)24(32)29-23-11-22(26)10-21(18(23)3)15-30-8-9-31(17(2)14-30)25(33)28-12-19-5-6-19/h4,7,10-11,13,17,19H,5-6,8-9,12,14-15H2,1-3H3,(H,28,33)(H,29,32)/t17-/m0/s1.
What are the key properties of (2S)-4-[[5-chloro-2-methyl-3-[(6-methylpyridine-3-carbonyl)amino]phenyl]methyl]-N-(cyclopropylmethyl)-2-methylpiperazine-1-carboxamide?
(2S)-4-[[5-chloro-2-methyl-3-[(6-methylpyridine-3-carbonyl)amino]phenyl]methyl]-N-(cyclopropylmethyl)-2-methylpiperazine-1-carboxamide has a molecular weight of 470.02 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[5-chloro-2-methyl-3-[(6-methylpyridine-3-carbonyl)amino]phenyl]methyl]-N-(cyclopropylmethyl)-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 118542405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).