[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone

C29H32FN7O — CID 21050106

IUPAC[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone
SMILESNc1cc(CN2CCC(C(=O)N3CCC(n4c(-c5ccccn5)nc5cc(F)ccc54)CC3)CC2)ccn1
InChIInChI=1S/C29H32FN7O/c30-22-4-5-26-25(18-22)34-28(24-3-1-2-11-32-24)37(26)23-9-15-36(16-10-23)29(38)21-7-13-35(14-8-21)19-20-6-12-33-27(31)17-20/h1-6,11-12,17-18,21,23H,7-10,13-16,19H2,(H2,31,33)
InChIKeyZZOGYXAEVDNXTR-UHFFFAOYSA-N
MW513.62 g/mol
LogP4.29
Rot. Bonds5

About [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone

[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone (PubChem CID 21050106) has the molecular formula C29H32FN7O and a molecular weight of 513.62 g/mol. Its IUPAC name is [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone
PubChem CID21050106
Molecular FormulaC29H32FN7O
Molecular Weight513.62 g/mol
Exact Mass513.27
IUPAC Name[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone
SMILESNc1cc(CN2CCC(C(=O)N3CCC(n4c(-c5ccccn5)nc5cc(F)ccc54)CC3)CC2)ccn1
InChIInChI=1S/C29H32FN7O/c30-22-4-5-26-25(18-22)34-28(24-3-1-2-11-32-24)37(26)23-9-15-36(16-10-23)29(38)21-7-13-35(14-8-21)19-20-6-12-33-27(31)17-20/h1-6,11-12,17-18,21,23H,7-10,13-16,19H2,(H2,31,33)
InChIKeyZZOGYXAEVDNXTR-UHFFFAOYSA-N
XLogP4.29
TPSA93.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone?
The IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone (CID 21050106) is [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone is Nc1cc(CN2CCC(C(=O)N3CCC(n4c(-c5ccccn5)nc5cc(F)ccc54)CC3)CC2)ccn1.
What is the InChIKey of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone?
The InChIKey is ZZOGYXAEVDNXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN7O/c30-22-4-5-26-25(18-22)34-28(24-3-1-2-11-32-24)37(26)23-9-15-36(16-10-23)29(38)21-7-13-35(14-8-21)19-20-6-12-33-27(31)17-20/h1-6,11-12,17-18,21,23H,7-10,13-16,19H2,(H2,31,33).
What are the key properties of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone?
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone has a molecular weight of 513.62 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 21050106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).