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

C22H18ClF2N5 — CID 139392711

IUPAC(3S)-1-[3-(3-chloro-5-fluorophenyl)-5-(4-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]pyrrolidin-3-amine
SMILESN[C@H]1CCN(c2c(-c3cc(F)cc(Cl)c3)cncc2-c2nc3c(F)cccc3[nH]2)C1
InChIInChI=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
InChIKeyKNURDJSPJNPJSP-HNNXBMFYSA-N
MW425.87 g/mol
LogP4.76
Rot. Bonds3

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 CID139392711
Molecular FormulaC22H18ClF2N5
Molecular Weight425.87 g/mol
Exact Mass425.12
IUPAC Name(3S)-1-[3-(3-chloro-5-fluorophenyl)-5-(4-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]pyrrolidin-3-amine
SMILESN[C@H]1CCN(c2c(-c3cc(F)cc(Cl)c3)cncc2-c2nc3c(F)cccc3[nH]2)C1
InChIInChI=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
InChIKeyKNURDJSPJNPJSP-HNNXBMFYSA-N
XLogP4.76
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.87
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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).