(2S,3S)-N-(3-chloro-4-fluorophenyl)-1-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrrole-2-carbonyl]-2-methylpyrrolidine-3-carboxamide

C₂₂H₂₃ClFN₅O₂ — CID 163269630

About (2S,3S)-N-(3-chloro-4-fluorophenyl)-1-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrrole-2-carbonyl]-2-methylpyrrolidine-3-carboxamide

(2S,3S)-N-(3-chloro-4-fluorophenyl)-1-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrrole-2-carbonyl]-2-methylpyrrolidine-3-carboxamide (PubChem CID 163269630) has the molecular formula C₂₂H₂₃ClFN₅O₂ and a molecular weight of 443.91 g/mol. Its IUPAC name is (2S,3S)-N-(3-chloro-4-fluorophenyl)-1-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrrole-2-carbonyl]-2-methylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (2S,3S)-N-(3-chloro-4-fluorophenyl)-1-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrrole-2-carbonyl]-2-methylpyrrolidine-3-carboxamide
• PubChem CID: 163269630
• Molecular Formula: C₂₂H₂₃ClFN₅O₂
• Molecular Weight: 443.91 g/mol
• Exact Mass: 443.15
• IUPAC Name: (2S,3S)-N-(3-chloro-4-fluorophenyl)-1-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrrole-2-carbonyl]-2-methylpyrrolidine-3-carboxamide
• SMILES: Cc1n[nH]c(C)c1-c1ccc(C(=O)N2CC[C@H](C(=O)Nc3ccc(F)c(Cl)c3)[C@@H]2C)[nH]1
• InChI: InChI=1S/C22H23ClFN5O2/c1-11-20(12(2)28-27-11)18-6-7-19(26-18)22(31)29-9-8-15(13(29)3)21(30)25-14-4-5-17(24)16(23)10-14/h4-7,10,13,15,26H,8-9H2,1-3H3,(H,25,30)(H,27,28)/t13-,15-/m0/s1
• InChIKey: NCBJBVZYWLQUJK-ZFWWWQNUSA-N
• XLogP: 4.30
• TPSA: 93.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.91
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-(3-chloro-4-fluorophenyl)-1-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrrole-2-carbonyl]-2-methylpyrrolidine-3-carboxamide?

The IUPAC name of (2S,3S)-N-(3-chloro-4-fluorophenyl)-1-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrrole-2-carbonyl]-2-methylpyrrolidine-3-carboxamide (CID 163269630) is (2S,3S)-N-(3-chloro-4-fluorophenyl)-1-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrrole-2-carbonyl]-2-methylpyrrolidine-3-carboxamide.

What is the SMILES notation for (2S,3S)-N-(3-chloro-4-fluorophenyl)-1-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrrole-2-carbonyl]-2-methylpyrrolidine-3-carboxamide?

The canonical SMILES for (2S,3S)-N-(3-chloro-4-fluorophenyl)-1-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrrole-2-carbonyl]-2-methylpyrrolidine-3-carboxamide is Cc1n[nH]c(C)c1-c1ccc(C(=O)N2CC[C@H](C(=O)Nc3ccc(F)c(Cl)c3)[C@@H]2C)[nH]1.

What is the InChIKey of (2S,3S)-N-(3-chloro-4-fluorophenyl)-1-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrrole-2-carbonyl]-2-methylpyrrolidine-3-carboxamide?

The InChIKey is NCBJBVZYWLQUJK-ZFWWWQNUSA-N. The full InChI is InChI=1S/C22H23ClFN5O2/c1-11-20(12(2)28-27-11)18-6-7-19(26-18)22(31)29-9-8-15(13(29)3)21(30)25-14-4-5-17(24)16(23)10-14/h4-7,10,13,15,26H,8-9H2,1-3H3,(H,25,30)(H,27,28)/t13-,15-/m0/s1.

What are the key properties of (2S,3S)-N-(3-chloro-4-fluorophenyl)-1-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrrole-2-carbonyl]-2-methylpyrrolidine-3-carboxamide?

(2S,3S)-N-(3-chloro-4-fluorophenyl)-1-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrrole-2-carbonyl]-2-methylpyrrolidine-3-carboxamide has a molecular weight of 443.91 g/mol, XLogP of 4.30, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-(3-chloro-4-fluorophenyl)-1-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrrole-2-carbonyl]-2-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 163269630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163269630 — identifiers, structure, computed properties (public domain)

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