[(2S)-1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]pyrrolidin-2-yl]methanamine

C25H32ClFN6 — CID 134814237

IUPAC[(2S)-1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]pyrrolidin-2-yl]methanamine
SMILESCc1cc(Cn2c(N3CCNCC3)nc3c(N4CCC[C@H]4CN)cc(Cl)cc32)cc(C)c1F
InChIInChI=1S/C25H32ClFN6/c1-16-10-18(11-17(2)23(16)27)15-33-22-13-19(26)12-21(32-7-3-4-20(32)14-28)24(22)30-25(33)31-8-5-29-6-9-31/h10-13,20,29H,3-9,14-15,28H2,1-2H3/t20-/m0/s1
InChIKeyCAPZSPOPEHSYOZ-FQEVSTJZSA-N
MW471.02 g/mol
LogP3.83
Rot. Bonds5

About [(2S)-1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]pyrrolidin-2-yl]methanamine

[(2S)-1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]pyrrolidin-2-yl]methanamine (PubChem CID 134814237) has the molecular formula C25H32ClFN6 and a molecular weight of 471.02 g/mol. Its IUPAC name is [(2S)-1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]pyrrolidin-2-yl]methanamine.

Molecular Properties

Compound Name[(2S)-1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]pyrrolidin-2-yl]methanamine
PubChem CID134814237
Molecular FormulaC25H32ClFN6
Molecular Weight471.02 g/mol
Exact Mass470.24
IUPAC Name[(2S)-1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]pyrrolidin-2-yl]methanamine
SMILESCc1cc(Cn2c(N3CCNCC3)nc3c(N4CCC[C@H]4CN)cc(Cl)cc32)cc(C)c1F
InChIInChI=1S/C25H32ClFN6/c1-16-10-18(11-17(2)23(16)27)15-33-22-13-19(26)12-21(32-7-3-4-20(32)14-28)24(22)30-25(33)31-8-5-29-6-9-31/h10-13,20,29H,3-9,14-15,28H2,1-2H3/t20-/m0/s1
InChIKeyCAPZSPOPEHSYOZ-FQEVSTJZSA-N
XLogP3.83
TPSA62.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.02
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]pyrrolidin-2-yl]methanamine?
The IUPAC name of [(2S)-1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]pyrrolidin-2-yl]methanamine (CID 134814237) is [(2S)-1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]pyrrolidin-2-yl]methanamine.
What is the SMILES notation for [(2S)-1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]pyrrolidin-2-yl]methanamine?
The canonical SMILES for [(2S)-1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]pyrrolidin-2-yl]methanamine is Cc1cc(Cn2c(N3CCNCC3)nc3c(N4CCC[C@H]4CN)cc(Cl)cc32)cc(C)c1F.
What is the InChIKey of [(2S)-1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]pyrrolidin-2-yl]methanamine?
The InChIKey is CAPZSPOPEHSYOZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H32ClFN6/c1-16-10-18(11-17(2)23(16)27)15-33-22-13-19(26)12-21(32-7-3-4-20(32)14-28)24(22)30-25(33)31-8-5-29-6-9-31/h10-13,20,29H,3-9,14-15,28H2,1-2H3/t20-/m0/s1.
What are the key properties of [(2S)-1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]pyrrolidin-2-yl]methanamine?
[(2S)-1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]pyrrolidin-2-yl]methanamine has a molecular weight of 471.02 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]pyrrolidin-2-yl]methanamine is sourced from PubChem (CID 134814237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).