(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(1H-pyrrol-2-yl)pyrrolidine-2-carboxamide

C27H26Cl2F2N4O — CID 150856287

About (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(1H-pyrrol-2-yl)pyrrolidine-2-carboxamide

(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(1H-pyrrol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 150856287) has the molecular formula C27H26Cl2F2N4O and a molecular weight of 531.43 g/mol. Its IUPAC name is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(1H-pyrrol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(1H-pyrrol-2-yl)pyrrolidine-2-carboxamide
• PubChem CID: 150856287
• Molecular Formula: C27H26Cl2F2N4O
• Molecular Weight: 531.43 g/mol
• Exact Mass: 530.15
• IUPAC Name: (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(1H-pyrrol-2-yl)pyrrolidine-2-carboxamide
• SMILES: CC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc[nH]2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
• InChI: InChI=1S/C27H26Cl2F2N4O/c1-26(2,3)13-20-27(14-32,17-10-9-15(28)12-19(17)30)22(16-6-4-7-18(29)23(16)31)24(34-20)25(36)35-21-8-5-11-33-21/h4-12,20,22,24,33-34H,13H2,1-3H3,(H,35,36)/t20-,22-,24+,27-/m0/s1
• InChIKey: KRBOHIYALZKVLH-FEAPDONJSA-N
• XLogP: 6.56
• TPSA: 80.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.43
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(1H-pyrrol-2-yl)pyrrolidine-2-carboxamide?

The IUPAC name of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(1H-pyrrol-2-yl)pyrrolidine-2-carboxamide (CID 150856287) is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(1H-pyrrol-2-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(1H-pyrrol-2-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(1H-pyrrol-2-yl)pyrrolidine-2-carboxamide is CC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc[nH]2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F.

What is the InChIKey of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(1H-pyrrol-2-yl)pyrrolidine-2-carboxamide?

The InChIKey is KRBOHIYALZKVLH-FEAPDONJSA-N. The full InChI is InChI=1S/C27H26Cl2F2N4O/c1-26(2,3)13-20-27(14-32,17-10-9-15(28)12-19(17)30)22(16-6-4-7-18(29)23(16)31)24(34-20)25(36)35-21-8-5-11-33-21/h4-12,20,22,24,33-34H,13H2,1-3H3,(H,35,36)/t20-,22-,24+,27-/m0/s1.

What are the key properties of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(1H-pyrrol-2-yl)pyrrolidine-2-carboxamide?

(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(1H-pyrrol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 531.43 g/mol, XLogP of 6.56, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(1H-pyrrol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 150856287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).