4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dimethyl-N-(5-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide

C20H28FN5O2S — CID 89165756

IUPAC4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dimethyl-N-(5-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide
SMILESCc1cnc(NC(=O)C2(C)CCC(C)(NCC(=O)N3C[C@@H](F)C[C@H]3C#N)CC2)s1
InChIInChI=1S/C20H28FN5O2S/c1-13-10-23-18(29-13)25-17(28)19(2)4-6-20(3,7-5-19)24-11-16(27)26-12-14(21)8-15(26)9-22/h10,14-15,24H,4-8,11-12H2,1-3H3,(H,23,25,28)/t14-,15-,19?,20?/m0/s1
InChIKeyMKPSAODBCBFWAJ-XSYNCLLFSA-N
MW421.54 g/mol
LogP2.78
Rot. Bonds5

About 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dimethyl-N-(5-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide

4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dimethyl-N-(5-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide (PubChem CID 89165756) has the molecular formula C20H28FN5O2S and a molecular weight of 421.54 g/mol. Its IUPAC name is 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dimethyl-N-(5-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dimethyl-N-(5-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide
PubChem CID89165756
Molecular FormulaC20H28FN5O2S
Molecular Weight421.54 g/mol
Exact Mass421.19
IUPAC Name4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dimethyl-N-(5-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide
SMILESCc1cnc(NC(=O)C2(C)CCC(C)(NCC(=O)N3C[C@@H](F)C[C@H]3C#N)CC2)s1
InChIInChI=1S/C20H28FN5O2S/c1-13-10-23-18(29-13)25-17(28)19(2)4-6-20(3,7-5-19)24-11-16(27)26-12-14(21)8-15(26)9-22/h10,14-15,24H,4-8,11-12H2,1-3H3,(H,23,25,28)/t14-,15-,19?,20?/m0/s1
InChIKeyMKPSAODBCBFWAJ-XSYNCLLFSA-N
XLogP2.78
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dimethyl-N-(5-methyl-1,3-thiazol-2-yl)cyclohexane-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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dimethyl-N-(5-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dimethyl-N-(5-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide (CID 89165756) is 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dimethyl-N-(5-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dimethyl-N-(5-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dimethyl-N-(5-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide is Cc1cnc(NC(=O)C2(C)CCC(C)(NCC(=O)N3C[C@@H](F)C[C@H]3C#N)CC2)s1.
What is the InChIKey of 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dimethyl-N-(5-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide?
The InChIKey is MKPSAODBCBFWAJ-XSYNCLLFSA-N. The full InChI is InChI=1S/C20H28FN5O2S/c1-13-10-23-18(29-13)25-17(28)19(2)4-6-20(3,7-5-19)24-11-16(27)26-12-14(21)8-15(26)9-22/h10,14-15,24H,4-8,11-12H2,1-3H3,(H,23,25,28)/t14-,15-,19?,20?/m0/s1.
What are the key properties of 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dimethyl-N-(5-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide?
4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dimethyl-N-(5-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide has a molecular weight of 421.54 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dimethyl-N-(5-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 89165756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).