(3S)-1-[3-(3-chloro-5-fluorophenyl)-5-(4-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]pyrrolidin-3-amine

C₂₂H₁₈ClF₂N₅ — CID 139392711

About (3S)-1-[3-(3-chloro-5-fluorophenyl)-5-(4-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]pyrrolidin-3-amine

(3S)-1-[3-(3-chloro-5-fluorophenyl)-5-(4-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]pyrrolidin-3-amine (PubChem CID 139392711) has the molecular formula C₂₂H₁₈ClF₂N₅ and a molecular weight of 425.87 g/mol. Its IUPAC name is (3S)-1-[3-(3-chloro-5-fluorophenyl)-5-(4-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]pyrrolidin-3-amine.

Molecular Properties

• Compound Name: (3S)-1-[3-(3-chloro-5-fluorophenyl)-5-(4-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]pyrrolidin-3-amine
• PubChem CID: 139392711
• Molecular Formula: C₂₂H₁₈ClF₂N₅
• Molecular Weight: 425.87 g/mol
• Exact Mass: 425.12
• IUPAC Name: (3S)-1-[3-(3-chloro-5-fluorophenyl)-5-(4-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]pyrrolidin-3-amine
• SMILES: N[C@H]1CCN(c2c(-c3cc(F)cc(Cl)c3)cncc2-c2nc3c(F)cccc3[nH]2)C1
• InChI: InChI=1S/C22H18ClF2N5/c23-13-6-12(7-14(24)8-13)16-9-27-10-17(21(16)30-5-4-15(26)11-30)22-28-19-3-1-2-18(25)20(19)29-22/h1-3,6-10,15H,4-5,11,26H2,(H,28,29)/t15-/m0/s1
• InChIKey: KNURDJSPJNPJSP-HNNXBMFYSA-N
• XLogP: 4.76
• TPSA: 70.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.87
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-(3-chloro-5-fluorophenyl)-5-(4-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]pyrrolidin-3-amine?

The IUPAC name of (3S)-1-[3-(3-chloro-5-fluorophenyl)-5-(4-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]pyrrolidin-3-amine (CID 139392711) is (3S)-1-[3-(3-chloro-5-fluorophenyl)-5-(4-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]pyrrolidin-3-amine.

What is the SMILES notation for (3S)-1-[3-(3-chloro-5-fluorophenyl)-5-(4-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]pyrrolidin-3-amine?

The canonical SMILES for (3S)-1-[3-(3-chloro-5-fluorophenyl)-5-(4-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]pyrrolidin-3-amine is N[C@H]1CCN(c2c(-c3cc(F)cc(Cl)c3)cncc2-c2nc3c(F)cccc3[nH]2)C1.

What is the InChIKey of (3S)-1-[3-(3-chloro-5-fluorophenyl)-5-(4-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]pyrrolidin-3-amine?

The InChIKey is KNURDJSPJNPJSP-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H18ClF2N5/c23-13-6-12(7-14(24)8-13)16-9-27-10-17(21(16)30-5-4-15(26)11-30)22-28-19-3-1-2-18(25)20(19)29-22/h1-3,6-10,15H,4-5,11,26H2,(H,28,29)/t15-/m0/s1.

What are the key properties of (3S)-1-[3-(3-chloro-5-fluorophenyl)-5-(4-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]pyrrolidin-3-amine?

(3S)-1-[3-(3-chloro-5-fluorophenyl)-5-(4-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]pyrrolidin-3-amine has a molecular weight of 425.87 g/mol, XLogP of 4.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[3-(3-chloro-5-fluorophenyl)-5-(4-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]pyrrolidin-3-amine is sourced from PubChem (CID 139392711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139392711 — identifiers, structure, computed properties (public domain)

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