2-[(2S)-1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)

C27H23ClF6N4O4 — CID 117074873

IUPAC2-[(2S)-1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)
SMILESClc1ccc(CN2CCC[C@H]2c2nc3ccc(-c4ccncc4)cc3[nH]2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H21ClN4.2C2HF3O2/c24-19-6-3-16(4-7-19)15-28-13-1-2-22(28)23-26-20-8-5-18(14-21(20)27-23)17-9-11-25-12-10-17;2*3-2(4,5)1(6)7/h3-12,14,22H,1-2,13,15H2,(H,26,27);2*(H,6,7)/t22-;;/m0../s1
InChIKeyXRPJVXPNMKBNEJ-IKXQUJFKSA-N
MW616.95 g/mol
LogP6.88
Rot. Bonds4

About 2-[(2S)-1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)

2-[(2S)-1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117074873) has the molecular formula C27H23ClF6N4O4 and a molecular weight of 616.95 g/mol. Its IUPAC name is 2-[(2S)-1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(2S)-1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID117074873
Molecular FormulaC27H23ClF6N4O4
Molecular Weight616.95 g/mol
Exact Mass616.13
IUPAC Name2-[(2S)-1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)
SMILESClc1ccc(CN2CCC[C@H]2c2nc3ccc(-c4ccncc4)cc3[nH]2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H21ClN4.2C2HF3O2/c24-19-6-3-16(4-7-19)15-28-13-1-2-22(28)23-26-20-8-5-18(14-21(20)27-23)17-9-11-25-12-10-17;2*3-2(4,5)1(6)7/h3-12,14,22H,1-2,13,15H2,(H,26,27);2*(H,6,7)/t22-;;/m0../s1
InChIKeyXRPJVXPNMKBNEJ-IKXQUJFKSA-N
XLogP6.88
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.95
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-[3-(3-chloro-5-fluorophenyl)-5-(4-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]pyrrolidin-3-amine
CID 139392711
2-[4-(3-Chloropyridin-2-yl)piperazin-1-yl]-6-trifluoromethyl-1H-benzoimidazole
CID 11710679
N-[3-[6-(2-chlorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-4-fluorophenyl]pyrrolidine-1-carboxamide
CID 76317861
N-[3-[6-(6-chloro-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-2-yl]-4-fluorophenyl]pyrrolidine-1-carboxamide
CID 76317863
N-[3-[6-(5-chloro-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-2-yl]-4-fluorophenyl]pyrrolidine-1-carboxamide
CID 76328738
N-[3-[6-(3-chlorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-4-fluorophenyl]pyrrolidine-1-carboxamide
CID 76332423
N-[3-[6-(2-chloro-4-pyridinyl)-1H-imidazo[4,5-b]pyridin-2-yl]-4-fluorophenyl]pyrrolidine-1-carboxamide
CID 76336047
(R)-6-tert-butyl-2-(4-(3-chloropyridin-2-yl)-2-methylpiperazin-1-yl)-1H-benzo[d]imidazole
CID 11176566
(R)-N-(5-chloro-6-(4-(4-(4-fluorophenyl)-6-(trifluoromethyl)-1H-benzo[d]imidazol-2-yl)-3-methylpiperazin-1-yl)pyridin-3-yl)-2-hydroxyacetamide
CID 11548615
5-chloro-6-[(3R)-4-[4-(4-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]pyridin-3-amine
CID 11634799
6-tert-Butyl-2-[(S)-4-(3-chloro-pyridin-2-yl)-2-methyl-piperazin-1-yl]-1H-benzoimidazole
CID 44391210
2-[(2R)-4-(3-chloro-5-ethenyl-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazole
CID 44412289

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(2S)-1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid) (CID 117074873) is 2-[(2S)-1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(2S)-1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(2S)-1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid) is Clc1ccc(CN2CCC[C@H]2c2nc3ccc(-c4ccncc4)cc3[nH]2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(2S)-1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XRPJVXPNMKBNEJ-IKXQUJFKSA-N. The full InChI is InChI=1S/C23H21ClN4.2C2HF3O2/c24-19-6-3-16(4-7-19)15-28-13-1-2-22(28)23-26-20-8-5-18(14-21(20)27-23)17-9-11-25-12-10-17;2*3-2(4,5)1(6)7/h3-12,14,22H,1-2,13,15H2,(H,26,27);2*(H,6,7)/t22-;;/m0../s1.
What are the key properties of 2-[(2S)-1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)?
2-[(2S)-1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 616.95 g/mol, XLogP of 6.88, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117074873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).