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

C30H31ClF3N5O2 — CID 140669672

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

2-[(1R)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-methyl-1-pyrimidin-2-ylpyrrolidine-2-carboxamide (PubChem CID 140669672) has the molecular formula C30H31ClF3N5O2 and a molecular weight of 586.06 g/mol. Its IUPAC name is 2-[(1R)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-methyl-1-pyrimidin-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 2-[(1R)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-methyl-1-pyrimidin-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 140669672
• Molecular Formula: C30H31ClF3N5O2
• Molecular Weight: 586.06 g/mol
• Exact Mass: 585.21
• IUPAC Name: 2-[(1R)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-methyl-1-pyrimidin-2-ylpyrrolidine-2-carboxamide
• SMILES: CC1CCC(C(=O)Nc2cccc(F)c2)([C@H](C(=O)NC2CCC(F)(F)CC2)c2ccccc2Cl)N1c1ncccn1
• InChI: InChI=1S/C30H31ClF3N5O2/c1-19-10-15-30(39(19)28-35-16-5-17-36-28,27(41)38-22-7-4-6-20(32)18-22)25(23-8-2-3-9-24(23)31)26(40)37-21-11-13-29(33,34)14-12-21/h2-9,16-19,21,25H,10-15H2,1H3,(H,37,40)(H,38,41)/t19?,25-,30?/m0/s1
• InChIKey: DBJMSHWHHDMGDF-GGZUXXQESA-N
• XLogP: 6.11
• TPSA: 87.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.06
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(1R)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-methyl-1-pyrimidin-2-ylpyrrolidine-2-carboxamide (CID 140669672) is 2-[(1R)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-methyl-1-pyrimidin-2-ylpyrrolidine-2-carboxamide.

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

The canonical SMILES for 2-[(1R)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-methyl-1-pyrimidin-2-ylpyrrolidine-2-carboxamide is CC1CCC(C(=O)Nc2cccc(F)c2)([C@H](C(=O)NC2CCC(F)(F)CC2)c2ccccc2Cl)N1c1ncccn1.

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

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

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

2-[(1R)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-methyl-1-pyrimidin-2-ylpyrrolidine-2-carboxamide has a molecular weight of 586.06 g/mol, XLogP of 6.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-methyl-1-pyrimidin-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 140669672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).