3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide

C26H30Cl2F2N4O3 — CID 86653585

About 3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide

3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide (PubChem CID 86653585) has the molecular formula C26H30Cl2F2N4O3 and a molecular weight of 555.45 g/mol. Its IUPAC name is 3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
• PubChem CID: 86653585
• Molecular Formula: C26H30Cl2F2N4O3
• Molecular Weight: 555.45 g/mol
• Exact Mass: 554.17
• IUPAC Name: 3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
• SMILES: CC(C)(C)CC1NC(C(=O)NCC[C@H](O)CO)C(c2cccc(Cl)c2F)C1(C#N)c1ncc(Cl)cc1F
• InChI: InChI=1S/C26H30Cl2F2N4O3/c1-25(2,3)10-19-26(13-31,23-18(29)9-14(27)11-33-23)20(16-5-4-6-17(28)21(16)30)22(34-19)24(37)32-8-7-15(36)12-35/h4-6,9,11,15,19-20,22,34-36H,7-8,10,12H2,1-3H3,(H,32,37)/t15-,19?,20?,22?,26?/m0/s1
• InChIKey: DQFMZMRKCKRHBM-QBQLORNBSA-N
• XLogP: 3.85
• TPSA: 118.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.45
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?

The IUPAC name of 3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide (CID 86653585) is 3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for 3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?

The canonical SMILES for 3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide is CC(C)(C)CC1NC(C(=O)NCC[C@H](O)CO)C(c2cccc(Cl)c2F)C1(C#N)c1ncc(Cl)cc1F.

What is the InChIKey of 3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?

The InChIKey is DQFMZMRKCKRHBM-QBQLORNBSA-N. The full InChI is InChI=1S/C26H30Cl2F2N4O3/c1-25(2,3)10-19-26(13-31,23-18(29)9-14(27)11-33-23)20(16-5-4-6-17(28)21(16)30)22(34-19)24(37)32-8-7-15(36)12-35/h4-6,9,11,15,19-20,22,34-36H,7-8,10,12H2,1-3H3,(H,32,37)/t15-,19?,20?,22?,26?/m0/s1.

What are the key properties of 3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?

3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 555.45 g/mol, XLogP of 3.85, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 86653585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).