(2S)-3-(4,4-difluorocyclohexyl)-N-(5-methyl-2-pyridinyl)-2-(2-oxo-4-propan-2-ylsulfonyl-1-pyridinyl)propanamide

C23H29F2N3O4S — CID 54582450

IUPAC(2S)-3-(4,4-difluorocyclohexyl)-N-(5-methyl-2-pyridinyl)-2-(2-oxo-4-propan-2-ylsulfonyl-1-pyridinyl)propanamide
SMILESCc1ccc(NC(=O)[C@H](CC2CCC(F)(F)CC2)n2ccc(S(=O)(=O)C(C)C)cc2=O)nc1
InChIInChI=1S/C23H29F2N3O4S/c1-15(2)33(31,32)18-8-11-28(21(29)13-18)19(12-17-6-9-23(24,25)10-7-17)22(30)27-20-5-4-16(3)14-26-20/h4-5,8,11,13-15,17,19H,6-7,9-10,12H2,1-3H3,(H,26,27,30)/t19-/m0/s1
InChIKeyCKPHRGNLPYRZKJ-IBGZPJMESA-N
MW481.57 g/mol
LogP4.13
Rot. Bonds7

About (2S)-3-(4,4-difluorocyclohexyl)-N-(5-methyl-2-pyridinyl)-2-(2-oxo-4-propan-2-ylsulfonyl-1-pyridinyl)propanamide

(2S)-3-(4,4-difluorocyclohexyl)-N-(5-methyl-2-pyridinyl)-2-(2-oxo-4-propan-2-ylsulfonyl-1-pyridinyl)propanamide (PubChem CID 54582450) has the molecular formula C23H29F2N3O4S and a molecular weight of 481.57 g/mol. Its IUPAC name is (2S)-3-(4,4-difluorocyclohexyl)-N-(5-methyl-2-pyridinyl)-2-(2-oxo-4-propan-2-ylsulfonyl-1-pyridinyl)propanamide.

Molecular Properties

Compound Name(2S)-3-(4,4-difluorocyclohexyl)-N-(5-methyl-2-pyridinyl)-2-(2-oxo-4-propan-2-ylsulfonyl-1-pyridinyl)propanamide
PubChem CID54582450
Molecular FormulaC23H29F2N3O4S
Molecular Weight481.57 g/mol
Exact Mass481.18
IUPAC Name(2S)-3-(4,4-difluorocyclohexyl)-N-(5-methyl-2-pyridinyl)-2-(2-oxo-4-propan-2-ylsulfonyl-1-pyridinyl)propanamide
SMILESCc1ccc(NC(=O)[C@H](CC2CCC(F)(F)CC2)n2ccc(S(=O)(=O)C(C)C)cc2=O)nc1
InChIInChI=1S/C23H29F2N3O4S/c1-15(2)33(31,32)18-8-11-28(21(29)13-18)19(12-17-6-9-23(24,25)10-7-17)22(30)27-20-5-4-16(3)14-26-20/h4-5,8,11,13-15,17,19H,6-7,9-10,12H2,1-3H3,(H,26,27,30)/t19-/m0/s1
InChIKeyCKPHRGNLPYRZKJ-IBGZPJMESA-N
XLogP4.13
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-3-(4,4-difluorocyclohexyl)-N-(5-methyl-2-pyridinyl)-2-(2-oxo-4-propan-2-ylsulfonyl-1-pyridinyl)propanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4,4-difluorocyclohexyl)-N-(5-methyl-2-pyridinyl)-2-(2-oxo-4-propan-2-ylsulfonyl-1-pyridinyl)propanamide?
The IUPAC name of (2S)-3-(4,4-difluorocyclohexyl)-N-(5-methyl-2-pyridinyl)-2-(2-oxo-4-propan-2-ylsulfonyl-1-pyridinyl)propanamide (CID 54582450) is (2S)-3-(4,4-difluorocyclohexyl)-N-(5-methyl-2-pyridinyl)-2-(2-oxo-4-propan-2-ylsulfonyl-1-pyridinyl)propanamide.
What is the SMILES notation for (2S)-3-(4,4-difluorocyclohexyl)-N-(5-methyl-2-pyridinyl)-2-(2-oxo-4-propan-2-ylsulfonyl-1-pyridinyl)propanamide?
The canonical SMILES for (2S)-3-(4,4-difluorocyclohexyl)-N-(5-methyl-2-pyridinyl)-2-(2-oxo-4-propan-2-ylsulfonyl-1-pyridinyl)propanamide is Cc1ccc(NC(=O)[C@H](CC2CCC(F)(F)CC2)n2ccc(S(=O)(=O)C(C)C)cc2=O)nc1.
What is the InChIKey of (2S)-3-(4,4-difluorocyclohexyl)-N-(5-methyl-2-pyridinyl)-2-(2-oxo-4-propan-2-ylsulfonyl-1-pyridinyl)propanamide?
The InChIKey is CKPHRGNLPYRZKJ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H29F2N3O4S/c1-15(2)33(31,32)18-8-11-28(21(29)13-18)19(12-17-6-9-23(24,25)10-7-17)22(30)27-20-5-4-16(3)14-26-20/h4-5,8,11,13-15,17,19H,6-7,9-10,12H2,1-3H3,(H,26,27,30)/t19-/m0/s1.
What are the key properties of (2S)-3-(4,4-difluorocyclohexyl)-N-(5-methyl-2-pyridinyl)-2-(2-oxo-4-propan-2-ylsulfonyl-1-pyridinyl)propanamide?
(2S)-3-(4,4-difluorocyclohexyl)-N-(5-methyl-2-pyridinyl)-2-(2-oxo-4-propan-2-ylsulfonyl-1-pyridinyl)propanamide has a molecular weight of 481.57 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4,4-difluorocyclohexyl)-N-(5-methyl-2-pyridinyl)-2-(2-oxo-4-propan-2-ylsulfonyl-1-pyridinyl)propanamide is sourced from PubChem (CID 54582450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).