(2R,3S,4R,5S)-N-(4-carbamoyl-2-methoxyphenyl)-3,4-bis(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide

C31H30Cl2F2N4O3 — CID 139482971

About (2R,3S,4R,5S)-N-(4-carbamoyl-2-methoxyphenyl)-3,4-bis(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide

(2R,3S,4R,5S)-N-(4-carbamoyl-2-methoxyphenyl)-3,4-bis(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide (PubChem CID 139482971) has the molecular formula C31H30Cl2F2N4O3 and a molecular weight of 615.51 g/mol. Its IUPAC name is (2R,3S,4R,5S)-N-(4-carbamoyl-2-methoxyphenyl)-3,4-bis(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3S,4R,5S)-N-(4-carbamoyl-2-methoxyphenyl)-3,4-bis(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
• PubChem CID: 139482971
• Molecular Formula: C31H30Cl2F2N4O3
• Molecular Weight: 615.51 g/mol
• Exact Mass: 614.17
• IUPAC Name: (2R,3S,4R,5S)-N-(4-carbamoyl-2-methoxyphenyl)-3,4-bis(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
• SMILES: COc1cc(C(N)=O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1ccc(Cl)cc1F
• InChI: InChI=1S/C31H30Cl2F2N4O3/c1-30(2,3)14-25-31(15-36,20-9-7-18(33)13-22(20)35)26(19-8-6-17(32)12-21(19)34)27(39-25)29(41)38-23-10-5-16(28(37)40)11-24(23)42-4/h5-13,25-27,39H,14H2,1-4H3,(H2,37,40)(H,38,41)/t25-,26-,27+,31-/m0/s1
• InChIKey: GHGSRBIYHXIJDT-QZIGDIDDSA-N
• XLogP: 6.34
• TPSA: 117.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.51
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-N-(4-carbamoyl-2-methoxyphenyl)-3,4-bis(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2R,3S,4R,5S)-N-(4-carbamoyl-2-methoxyphenyl)-3,4-bis(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide (CID 139482971) is (2R,3S,4R,5S)-N-(4-carbamoyl-2-methoxyphenyl)-3,4-bis(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,3S,4R,5S)-N-(4-carbamoyl-2-methoxyphenyl)-3,4-bis(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,3S,4R,5S)-N-(4-carbamoyl-2-methoxyphenyl)-3,4-bis(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide is COc1cc(C(N)=O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1ccc(Cl)cc1F.

What is the InChIKey of (2R,3S,4R,5S)-N-(4-carbamoyl-2-methoxyphenyl)-3,4-bis(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?

The InChIKey is GHGSRBIYHXIJDT-QZIGDIDDSA-N. The full InChI is InChI=1S/C31H30Cl2F2N4O3/c1-30(2,3)14-25-31(15-36,20-9-7-18(33)13-22(20)35)26(19-8-6-17(32)12-21(19)34)27(39-25)29(41)38-23-10-5-16(28(37)40)11-24(23)42-4/h5-13,25-27,39H,14H2,1-4H3,(H2,37,40)(H,38,41)/t25-,26-,27+,31-/m0/s1.

What are the key properties of (2R,3S,4R,5S)-N-(4-carbamoyl-2-methoxyphenyl)-3,4-bis(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?

(2R,3S,4R,5S)-N-(4-carbamoyl-2-methoxyphenyl)-3,4-bis(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 615.51 g/mol, XLogP of 6.34, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5S)-N-(4-carbamoyl-2-methoxyphenyl)-3,4-bis(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 139482971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).