5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyridin-2-amine

C28H27ClFN7 — CID 86299646

IUPAC5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyridin-2-amine
SMILESCn1cc(N2CCCC(Nc3cc(-c4ccc5ncn(Cc6cccc(F)c6)c5c4)c(Cl)cn3)C2)cn1
InChIInChI=1S/C28H27ClFN7/c1-35-17-23(13-33-35)36-9-3-6-22(16-36)34-28-12-24(25(29)14-31-28)20-7-8-26-27(11-20)37(18-32-26)15-19-4-2-5-21(30)10-19/h2,4-5,7-8,10-14,17-18,22H,3,6,9,15-16H2,1H3,(H,31,34)
InChIKeyCOIYWHFQOKNDMA-UHFFFAOYSA-N
MW516.02 g/mol
LogP5.75
Rot. Bonds6

About 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyridin-2-amine

5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyridin-2-amine (PubChem CID 86299646) has the molecular formula C28H27ClFN7 and a molecular weight of 516.02 g/mol. Its IUPAC name is 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyridin-2-amine.

Molecular Properties

Compound Name5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyridin-2-amine
PubChem CID86299646
Molecular FormulaC28H27ClFN7
Molecular Weight516.02 g/mol
Exact Mass515.20
IUPAC Name5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyridin-2-amine
SMILESCn1cc(N2CCCC(Nc3cc(-c4ccc5ncn(Cc6cccc(F)c6)c5c4)c(Cl)cn3)C2)cn1
InChIInChI=1S/C28H27ClFN7/c1-35-17-23(13-33-35)36-9-3-6-22(16-36)34-28-12-24(25(29)14-31-28)20-7-8-26-27(11-20)37(18-32-26)15-19-4-2-5-21(30)10-19/h2,4-5,7-8,10-14,17-18,22H,3,6,9,15-16H2,1H3,(H,31,34)
InChIKeyCOIYWHFQOKNDMA-UHFFFAOYSA-N
XLogP5.75
TPSA63.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.02
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyridin-2-amine?
The IUPAC name of 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyridin-2-amine (CID 86299646) is 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyridin-2-amine.
What is the SMILES notation for 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyridin-2-amine?
The canonical SMILES for 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyridin-2-amine is Cn1cc(N2CCCC(Nc3cc(-c4ccc5ncn(Cc6cccc(F)c6)c5c4)c(Cl)cn3)C2)cn1.
What is the InChIKey of 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyridin-2-amine?
The InChIKey is COIYWHFQOKNDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN7/c1-35-17-23(13-33-35)36-9-3-6-22(16-36)34-28-12-24(25(29)14-31-28)20-7-8-26-27(11-20)37(18-32-26)15-19-4-2-5-21(30)10-19/h2,4-5,7-8,10-14,17-18,22H,3,6,9,15-16H2,1H3,(H,31,34).
What are the key properties of 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyridin-2-amine?
5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyridin-2-amine has a molecular weight of 516.02 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyridin-2-amine is sourced from PubChem (CID 86299646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).