(2S,4S)-2-N-(3-chloro-4-fluorophenyl)-2-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4-N-(1H-pyrazol-5-yl)pyrrolidine-2,4-dicarboxamide

C23H21ClF4N6O2 — CID 168877039

About (2S,4S)-2-N-(3-chloro-4-fluorophenyl)-2-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4-N-(1H-pyrazol-5-yl)pyrrolidine-2,4-dicarboxamide

(2S,4S)-2-N-(3-chloro-4-fluorophenyl)-2-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4-N-(1H-pyrazol-5-yl)pyrrolidine-2,4-dicarboxamide (PubChem CID 168877039) has the molecular formula C23H21ClF4N6O2 and a molecular weight of 524.91 g/mol. Its IUPAC name is (2S,4S)-2-N-(3-chloro-4-fluorophenyl)-2-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4-N-(1H-pyrazol-5-yl)pyrrolidine-2,4-dicarboxamide.

Molecular Properties

• Compound Name: (2S,4S)-2-N-(3-chloro-4-fluorophenyl)-2-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4-N-(1H-pyrazol-5-yl)pyrrolidine-2,4-dicarboxamide
• PubChem CID: 168877039
• Molecular Formula: C23H21ClF4N6O2
• Molecular Weight: 524.91 g/mol
• Exact Mass: 524.14
• IUPAC Name: (2S,4S)-2-N-(3-chloro-4-fluorophenyl)-2-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4-N-(1H-pyrazol-5-yl)pyrrolidine-2,4-dicarboxamide
• SMILES: Cc1cc(C(F)(F)F)cc(N2C[C@@H](C(=O)Nc3ccn[nH]3)C[C@H]2C(=O)N(C)c2ccc(F)c(Cl)c2)n1
• InChI: InChI=1S/C23H21ClF4N6O2/c1-12-7-14(23(26,27)28)9-20(30-12)34-11-13(21(35)31-19-5-6-29-32-19)8-18(34)22(36)33(2)15-3-4-17(25)16(24)10-15/h3-7,9-10,13,18H,8,11H2,1-2H3,(H2,29,31,32,35)/t13-,18-/m0/s1
• InChIKey: HRSRARRVRCWPBK-UGSOOPFHSA-N
• XLogP: 4.42
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.91
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-N-(3-chloro-4-fluorophenyl)-2-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4-N-(1H-pyrazol-5-yl)pyrrolidine-2,4-dicarboxamide?

The IUPAC name of (2S,4S)-2-N-(3-chloro-4-fluorophenyl)-2-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4-N-(1H-pyrazol-5-yl)pyrrolidine-2,4-dicarboxamide (CID 168877039) is (2S,4S)-2-N-(3-chloro-4-fluorophenyl)-2-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4-N-(1H-pyrazol-5-yl)pyrrolidine-2,4-dicarboxamide.

What is the SMILES notation for (2S,4S)-2-N-(3-chloro-4-fluorophenyl)-2-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4-N-(1H-pyrazol-5-yl)pyrrolidine-2,4-dicarboxamide?

The canonical SMILES for (2S,4S)-2-N-(3-chloro-4-fluorophenyl)-2-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4-N-(1H-pyrazol-5-yl)pyrrolidine-2,4-dicarboxamide is Cc1cc(C(F)(F)F)cc(N2C[C@@H](C(=O)Nc3ccn[nH]3)C[C@H]2C(=O)N(C)c2ccc(F)c(Cl)c2)n1.

What is the InChIKey of (2S,4S)-2-N-(3-chloro-4-fluorophenyl)-2-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4-N-(1H-pyrazol-5-yl)pyrrolidine-2,4-dicarboxamide?

The InChIKey is HRSRARRVRCWPBK-UGSOOPFHSA-N. The full InChI is InChI=1S/C23H21ClF4N6O2/c1-12-7-14(23(26,27)28)9-20(30-12)34-11-13(21(35)31-19-5-6-29-32-19)8-18(34)22(36)33(2)15-3-4-17(25)16(24)10-15/h3-7,9-10,13,18H,8,11H2,1-2H3,(H2,29,31,32,35)/t13-,18-/m0/s1.

What are the key properties of (2S,4S)-2-N-(3-chloro-4-fluorophenyl)-2-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4-N-(1H-pyrazol-5-yl)pyrrolidine-2,4-dicarboxamide?

(2S,4S)-2-N-(3-chloro-4-fluorophenyl)-2-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4-N-(1H-pyrazol-5-yl)pyrrolidine-2,4-dicarboxamide has a molecular weight of 524.91 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-2-N-(3-chloro-4-fluorophenyl)-2-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4-N-(1H-pyrazol-5-yl)pyrrolidine-2,4-dicarboxamide is sourced from PubChem (CID 168877039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).