(2S,5S)-N-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-methyl-1-pyrimidin-2-ylpyrrolidine-2-carboxamide;sulfane

C30H37ClF3N5O2S3 — CID 161012090

About (2S,5S)-N-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-methyl-1-pyrimidin-2-ylpyrrolidine-2-carboxamide;sulfane

(2S,5S)-N-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-methyl-1-pyrimidin-2-ylpyrrolidine-2-carboxamide;sulfane (PubChem CID 161012090) has the molecular formula C30H37ClF3N5O2S3 and a molecular weight of 688.31 g/mol. Its IUPAC name is (2S,5S)-N-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-methyl-1-pyrimidin-2-ylpyrrolidine-2-carboxamide;sulfane.

Molecular Properties

• Compound Name: (2S,5S)-N-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-methyl-1-pyrimidin-2-ylpyrrolidine-2-carboxamide;sulfane
• PubChem CID: 161012090
• Molecular Formula: C30H37ClF3N5O2S3
• Molecular Weight: 688.31 g/mol
• Exact Mass: 687.18
• IUPAC Name: (2S,5S)-N-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-methyl-1-pyrimidin-2-ylpyrrolidine-2-carboxamide;sulfane
• SMILES: C[C@H]1CC[C@@H](C(=O)N(c2cccc(F)c2)[C@H](C(=O)NC2CCC(F)(F)CC2)c2ccccc2Cl)N1c1ncccn1.S.S.S
• InChI: InChI=1S/C30H31ClF3N5O2.3H2S/c1-19-10-11-25(38(19)29-35-16-5-17-36-29)28(41)39(22-7-4-6-20(32)18-22)26(23-8-2-3-9-24(23)31)27(40)37-21-12-14-30(33,34)15-13-21;;;/h2-9,16-19,21,25-26H,10-15H2,1H3,(H,37,40);3*1H2/t19-,25-,26-;;;/m0.../s1
• InChIKey: TXGGMWLFVACZEY-SMYHOADHSA-N
• XLogP: 6.43
• TPSA: 78.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.31
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-N-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-methyl-1-pyrimidin-2-ylpyrrolidine-2-carboxamide;sulfane?

The IUPAC name of (2S,5S)-N-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-methyl-1-pyrimidin-2-ylpyrrolidine-2-carboxamide;sulfane (CID 161012090) is (2S,5S)-N-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-methyl-1-pyrimidin-2-ylpyrrolidine-2-carboxamide;sulfane.

What is the SMILES notation for (2S,5S)-N-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-methyl-1-pyrimidin-2-ylpyrrolidine-2-carboxamide;sulfane?

The canonical SMILES for (2S,5S)-N-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-methyl-1-pyrimidin-2-ylpyrrolidine-2-carboxamide;sulfane is C[C@H]1CC[C@@H](C(=O)N(c2cccc(F)c2)[C@H](C(=O)NC2CCC(F)(F)CC2)c2ccccc2Cl)N1c1ncccn1.S.S.S.

What is the InChIKey of (2S,5S)-N-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-methyl-1-pyrimidin-2-ylpyrrolidine-2-carboxamide;sulfane?

The InChIKey is TXGGMWLFVACZEY-SMYHOADHSA-N. The full InChI is InChI=1S/C30H31ClF3N5O2.3H2S/c1-19-10-11-25(38(19)29-35-16-5-17-36-29)28(41)39(22-7-4-6-20(32)18-22)26(23-8-2-3-9-24(23)31)27(40)37-21-12-14-30(33,34)15-13-21;;;/h2-9,16-19,21,25-26H,10-15H2,1H3,(H,37,40);3*1H2/t19-,25-,26-;;;/m0.../s1.

What are the key properties of (2S,5S)-N-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-methyl-1-pyrimidin-2-ylpyrrolidine-2-carboxamide;sulfane?

(2S,5S)-N-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-methyl-1-pyrimidin-2-ylpyrrolidine-2-carboxamide;sulfane has a molecular weight of 688.31 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-N-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-methyl-1-pyrimidin-2-ylpyrrolidine-2-carboxamide;sulfane is sourced from PubChem (CID 161012090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).