5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[2-[3-(4-methoxyphenyl)pyrrolidin-3-yl]ethyl]pyridin-2-amine

C32H31ClFN5O — CID 90413585

IUPAC5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[2-[3-(4-methoxyphenyl)pyrrolidin-3-yl]ethyl]pyridin-2-amine
SMILESCOc1ccc(C2(CCNc3cc(-c4ccc5ncn(Cc6cccc(F)c6)c5c4)c(Cl)cn3)CCNC2)cc1
InChIInChI=1S/C32H31ClFN5O/c1-40-26-8-6-24(7-9-26)32(11-13-35-20-32)12-14-36-31-17-27(28(33)18-37-31)23-5-10-29-30(16-23)39(21-38-29)19-22-3-2-4-25(34)15-22/h2-10,15-18,21,35H,11-14,19-20H2,1H3,(H,36,37)
InChIKeyURAWPGGLAYACIR-UHFFFAOYSA-N
MW556.09 g/mol
LogP6.68
Rot. Bonds9

About 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[2-[3-(4-methoxyphenyl)pyrrolidin-3-yl]ethyl]pyridin-2-amine

5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[2-[3-(4-methoxyphenyl)pyrrolidin-3-yl]ethyl]pyridin-2-amine (PubChem CID 90413585) has the molecular formula C32H31ClFN5O and a molecular weight of 556.09 g/mol. Its IUPAC name is 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[2-[3-(4-methoxyphenyl)pyrrolidin-3-yl]ethyl]pyridin-2-amine.

Molecular Properties

Compound Name5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[2-[3-(4-methoxyphenyl)pyrrolidin-3-yl]ethyl]pyridin-2-amine
PubChem CID90413585
Molecular FormulaC32H31ClFN5O
Molecular Weight556.09 g/mol
Exact Mass555.22
IUPAC Name5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[2-[3-(4-methoxyphenyl)pyrrolidin-3-yl]ethyl]pyridin-2-amine
SMILESCOc1ccc(C2(CCNc3cc(-c4ccc5ncn(Cc6cccc(F)c6)c5c4)c(Cl)cn3)CCNC2)cc1
InChIInChI=1S/C32H31ClFN5O/c1-40-26-8-6-24(7-9-26)32(11-13-35-20-32)12-14-36-31-17-27(28(33)18-37-31)23-5-10-29-30(16-23)39(21-38-29)19-22-3-2-4-25(34)15-22/h2-10,15-18,21,35H,11-14,19-20H2,1H3,(H,36,37)
InChIKeyURAWPGGLAYACIR-UHFFFAOYSA-N
XLogP6.68
TPSA64.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.09
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[2-[3-(4-methoxyphenyl)pyrrolidin-3-yl]ethyl]pyridin-2-amine?
The IUPAC name of 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[2-[3-(4-methoxyphenyl)pyrrolidin-3-yl]ethyl]pyridin-2-amine (CID 90413585) is 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[2-[3-(4-methoxyphenyl)pyrrolidin-3-yl]ethyl]pyridin-2-amine.
What is the SMILES notation for 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[2-[3-(4-methoxyphenyl)pyrrolidin-3-yl]ethyl]pyridin-2-amine?
The canonical SMILES for 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[2-[3-(4-methoxyphenyl)pyrrolidin-3-yl]ethyl]pyridin-2-amine is COc1ccc(C2(CCNc3cc(-c4ccc5ncn(Cc6cccc(F)c6)c5c4)c(Cl)cn3)CCNC2)cc1.
What is the InChIKey of 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[2-[3-(4-methoxyphenyl)pyrrolidin-3-yl]ethyl]pyridin-2-amine?
The InChIKey is URAWPGGLAYACIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClFN5O/c1-40-26-8-6-24(7-9-26)32(11-13-35-20-32)12-14-36-31-17-27(28(33)18-37-31)23-5-10-29-30(16-23)39(21-38-29)19-22-3-2-4-25(34)15-22/h2-10,15-18,21,35H,11-14,19-20H2,1H3,(H,36,37).
What are the key properties of 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[2-[3-(4-methoxyphenyl)pyrrolidin-3-yl]ethyl]pyridin-2-amine?
5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[2-[3-(4-methoxyphenyl)pyrrolidin-3-yl]ethyl]pyridin-2-amine has a molecular weight of 556.09 g/mol, XLogP of 6.68, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[2-[3-(4-methoxyphenyl)pyrrolidin-3-yl]ethyl]pyridin-2-amine is sourced from PubChem (CID 90413585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).