3-[1-(3-chloro-2-fluorophenyl)-5-fluorobenzimidazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine

C26H22ClF2N7 — CID 58179521

IUPAC3-[1-(3-chloro-2-fluorophenyl)-5-fluorobenzimidazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
SMILESNc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2cc(F)ccc2n1-c1cccc(Cl)c1F
InChIInChI=1S/C26H22ClF2N7/c27-20-2-1-3-23(24(20)29)36-22-5-4-17(28)11-21(22)34-26(36)19-10-15(12-32-25(19)30)16-13-33-35(14-16)18-6-8-31-9-7-18/h1-5,10-14,18,31H,6-9H2,(H2,30,32)
InChIKeyWAVOIUJIIQZQAC-UHFFFAOYSA-N
MW505.96 g/mol
LogP5.39
Rot. Bonds4

About 3-[1-(3-chloro-2-fluorophenyl)-5-fluorobenzimidazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine

3-[1-(3-chloro-2-fluorophenyl)-5-fluorobenzimidazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine (PubChem CID 58179521) has the molecular formula C26H22ClF2N7 and a molecular weight of 505.96 g/mol. Its IUPAC name is 3-[1-(3-chloro-2-fluorophenyl)-5-fluorobenzimidazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-[1-(3-chloro-2-fluorophenyl)-5-fluorobenzimidazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
PubChem CID58179521
Molecular FormulaC26H22ClF2N7
Molecular Weight505.96 g/mol
Exact Mass505.16
IUPAC Name3-[1-(3-chloro-2-fluorophenyl)-5-fluorobenzimidazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
SMILESNc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2cc(F)ccc2n1-c1cccc(Cl)c1F
InChIInChI=1S/C26H22ClF2N7/c27-20-2-1-3-23(24(20)29)36-22-5-4-17(28)11-21(22)34-26(36)19-10-15(12-32-25(19)30)16-13-33-35(14-16)18-6-8-31-9-7-18/h1-5,10-14,18,31H,6-9H2,(H2,30,32)
InChIKeyWAVOIUJIIQZQAC-UHFFFAOYSA-N
XLogP5.39
TPSA86.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.96
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-chloro-2-fluorophenyl)-5-fluorobenzimidazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?
The IUPAC name of 3-[1-(3-chloro-2-fluorophenyl)-5-fluorobenzimidazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine (CID 58179521) is 3-[1-(3-chloro-2-fluorophenyl)-5-fluorobenzimidazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine.
What is the SMILES notation for 3-[1-(3-chloro-2-fluorophenyl)-5-fluorobenzimidazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?
The canonical SMILES for 3-[1-(3-chloro-2-fluorophenyl)-5-fluorobenzimidazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine is Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2cc(F)ccc2n1-c1cccc(Cl)c1F.
What is the InChIKey of 3-[1-(3-chloro-2-fluorophenyl)-5-fluorobenzimidazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?
The InChIKey is WAVOIUJIIQZQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF2N7/c27-20-2-1-3-23(24(20)29)36-22-5-4-17(28)11-21(22)34-26(36)19-10-15(12-32-25(19)30)16-13-33-35(14-16)18-6-8-31-9-7-18/h1-5,10-14,18,31H,6-9H2,(H2,30,32).
What are the key properties of 3-[1-(3-chloro-2-fluorophenyl)-5-fluorobenzimidazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?
3-[1-(3-chloro-2-fluorophenyl)-5-fluorobenzimidazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine has a molecular weight of 505.96 g/mol, XLogP of 5.39, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chloro-2-fluorophenyl)-5-fluorobenzimidazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine is sourced from PubChem (CID 58179521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).