2-[3-[cyclobutyl-[3-[[5-[[(3R)-3-methyl-4-sulfanylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]methyl]-4-methylpyrazol-1-yl]acetamide

C31H39F3N6OS — CID 166078808

IUPAC2-[3-[cyclobutyl-[3-[[5-[[(3R)-3-methyl-4-sulfanylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]methyl]-4-methylpyrazol-1-yl]acetamide
SMILESCc1cn(CC(N)=O)nc1C(c1cccc(NCc2ncc(CN3CCC(S)[C@H](C)C3)cc2C(F)(F)F)c1)C1CCC1
InChIInChI=1S/C31H39F3N6OS/c1-19-15-39(10-9-27(19)42)17-21-11-25(31(32,33)34)26(37-13-21)14-36-24-8-4-7-23(12-24)29(22-5-3-6-22)30-20(2)16-40(38-30)18-28(35)41/h4,7-8,11-13,16,19,22,27,29,36,42H,3,5-6,9-10,14-15,17-18H2,1-2H3,(H2,35,41)/t19-,27?,29?/m1/s1
InChIKeyURAMLCRNSLQDQG-JITVNWOXSA-N
MW600.76 g/mol
LogP5.77
Rot. Bonds10

About 2-[3-[cyclobutyl-[3-[[5-[[(3R)-3-methyl-4-sulfanylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]methyl]-4-methylpyrazol-1-yl]acetamide

2-[3-[cyclobutyl-[3-[[5-[[(3R)-3-methyl-4-sulfanylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]methyl]-4-methylpyrazol-1-yl]acetamide (PubChem CID 166078808) has the molecular formula C31H39F3N6OS and a molecular weight of 600.76 g/mol. Its IUPAC name is 2-[3-[cyclobutyl-[3-[[5-[[(3R)-3-methyl-4-sulfanylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]methyl]-4-methylpyrazol-1-yl]acetamide.

Molecular Properties

Compound Name2-[3-[cyclobutyl-[3-[[5-[[(3R)-3-methyl-4-sulfanylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]methyl]-4-methylpyrazol-1-yl]acetamide
PubChem CID166078808
Molecular FormulaC31H39F3N6OS
Molecular Weight600.76 g/mol
Exact Mass600.29
IUPAC Name2-[3-[cyclobutyl-[3-[[5-[[(3R)-3-methyl-4-sulfanylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]methyl]-4-methylpyrazol-1-yl]acetamide
SMILESCc1cn(CC(N)=O)nc1C(c1cccc(NCc2ncc(CN3CCC(S)[C@H](C)C3)cc2C(F)(F)F)c1)C1CCC1
InChIInChI=1S/C31H39F3N6OS/c1-19-15-39(10-9-27(19)42)17-21-11-25(31(32,33)34)26(37-13-21)14-36-24-8-4-7-23(12-24)29(22-5-3-6-22)30-20(2)16-40(38-30)18-28(35)41/h4,7-8,11-13,16,19,22,27,29,36,42H,3,5-6,9-10,14-15,17-18H2,1-2H3,(H2,35,41)/t19-,27?,29?/m1/s1
InChIKeyURAMLCRNSLQDQG-JITVNWOXSA-N
XLogP5.77
TPSA89.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.76
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[3-[cyclobutyl-[3-[[5-[[(3R)-3-methyl-4-sulfanylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]methyl]-4-methylpyrazol-1-yl]acetamide 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

tert-butyl 3-[cyclobutyl-[3-[[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]methyl]-4-methylpyrazole-1-carboxylate
CID 171753766
3-[cyclobutyl-(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-[[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline
CID 171753332
3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-N-[[5-[(4-methoxypiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline
CID 171752945
3-[cyclobutyl(1,3-thiazol-2-yl)methyl]-N-[[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline
CID 166079366
3-[(R)-cyclobutyl-(3-methyl-2H-1,3,4-thiadiazol-5-yl)methyl]-N-[[5-[(4-fluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline
CID 166079399
3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-fluoro-N-[[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline
CID 171753746
tert-butyl 3-[cyclobutyl-[3-[6-[[(2R)-2-methylmorpholin-4-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]methyl]-4-methylpyrazole-1-carboxylate
CID 171752960
3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-fluoro-N-[[5-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline
CID 171753232
2-[cyclobutyl-[3-[6-[[(3R)-3-methyl-4-sulfanylpiperidin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]methyl]-1,3-thiazole-4-carbonitrile
CID 166078967
2-[3-[(R)-cyclobutyl-(1-methylimidazol-2-yl)methyl]phenyl]-6-[[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 171753351
2-[3-[cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-[[(3S,4R)-3,4-dimethylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 174023401
2-[3-[cyclobutyl-(5-methyl-1,3-thiazol-4-yl)methyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 171753041

Frequently Asked Questions

What is the IUPAC name of 2-[3-[cyclobutyl-[3-[[5-[[(3R)-3-methyl-4-sulfanylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]methyl]-4-methylpyrazol-1-yl]acetamide?
The IUPAC name of 2-[3-[cyclobutyl-[3-[[5-[[(3R)-3-methyl-4-sulfanylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]methyl]-4-methylpyrazol-1-yl]acetamide (CID 166078808) is 2-[3-[cyclobutyl-[3-[[5-[[(3R)-3-methyl-4-sulfanylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]methyl]-4-methylpyrazol-1-yl]acetamide.
What is the SMILES notation for 2-[3-[cyclobutyl-[3-[[5-[[(3R)-3-methyl-4-sulfanylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]methyl]-4-methylpyrazol-1-yl]acetamide?
The canonical SMILES for 2-[3-[cyclobutyl-[3-[[5-[[(3R)-3-methyl-4-sulfanylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]methyl]-4-methylpyrazol-1-yl]acetamide is Cc1cn(CC(N)=O)nc1C(c1cccc(NCc2ncc(CN3CCC(S)[C@H](C)C3)cc2C(F)(F)F)c1)C1CCC1.
What is the InChIKey of 2-[3-[cyclobutyl-[3-[[5-[[(3R)-3-methyl-4-sulfanylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]methyl]-4-methylpyrazol-1-yl]acetamide?
The InChIKey is URAMLCRNSLQDQG-JITVNWOXSA-N. The full InChI is InChI=1S/C31H39F3N6OS/c1-19-15-39(10-9-27(19)42)17-21-11-25(31(32,33)34)26(37-13-21)14-36-24-8-4-7-23(12-24)29(22-5-3-6-22)30-20(2)16-40(38-30)18-28(35)41/h4,7-8,11-13,16,19,22,27,29,36,42H,3,5-6,9-10,14-15,17-18H2,1-2H3,(H2,35,41)/t19-,27?,29?/m1/s1.
What are the key properties of 2-[3-[cyclobutyl-[3-[[5-[[(3R)-3-methyl-4-sulfanylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]methyl]-4-methylpyrazol-1-yl]acetamide?
2-[3-[cyclobutyl-[3-[[5-[[(3R)-3-methyl-4-sulfanylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]methyl]-4-methylpyrazol-1-yl]acetamide has a molecular weight of 600.76 g/mol, XLogP of 5.77, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[cyclobutyl-[3-[[5-[[(3R)-3-methyl-4-sulfanylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]methyl]-4-methylpyrazol-1-yl]acetamide is sourced from PubChem (CID 166078808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).