(3R)-N-[5-chloro-4-[7-fluoro-3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide

C24H27ClFN5O2 — CID 90414167

IUPAC(3R)-N-[5-chloro-4-[7-fluoro-3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide
SMILESO=C(Nc1cc(-c2cc(F)c3ncn(CC4CCOCC4)c3c2)c(Cl)cn1)[C@@H]1CCCNC1
InChIInChI=1S/C24H27ClFN5O2/c25-19-12-28-22(30-24(32)16-2-1-5-27-11-16)10-18(19)17-8-20(26)23-21(9-17)31(14-29-23)13-15-3-6-33-7-4-15/h8-10,12,14-16,27H,1-7,11,13H2,(H,28,30,32)/t16-/m1/s1
InChIKeyDUSZJQKIYDPBHD-MRXNPFEDSA-N
MW471.96 g/mol
LogP4.26
Rot. Bonds5

About (3R)-N-[5-chloro-4-[7-fluoro-3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide

(3R)-N-[5-chloro-4-[7-fluoro-3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide (PubChem CID 90414167) has the molecular formula C24H27ClFN5O2 and a molecular weight of 471.96 g/mol. Its IUPAC name is (3R)-N-[5-chloro-4-[7-fluoro-3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[5-chloro-4-[7-fluoro-3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide
PubChem CID90414167
Molecular FormulaC24H27ClFN5O2
Molecular Weight471.96 g/mol
Exact Mass471.18
IUPAC Name(3R)-N-[5-chloro-4-[7-fluoro-3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide
SMILESO=C(Nc1cc(-c2cc(F)c3ncn(CC4CCOCC4)c3c2)c(Cl)cn1)[C@@H]1CCCNC1
InChIInChI=1S/C24H27ClFN5O2/c25-19-12-28-22(30-24(32)16-2-1-5-27-11-16)10-18(19)17-8-20(26)23-21(9-17)31(14-29-23)13-15-3-6-33-7-4-15/h8-10,12,14-16,27H,1-7,11,13H2,(H,28,30,32)/t16-/m1/s1
InChIKeyDUSZJQKIYDPBHD-MRXNPFEDSA-N
XLogP4.26
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.96
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[5-chloro-4-[7-fluoro-3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[5-chloro-4-[7-fluoro-3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide (CID 90414167) is (3R)-N-[5-chloro-4-[7-fluoro-3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[5-chloro-4-[7-fluoro-3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[5-chloro-4-[7-fluoro-3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide is O=C(Nc1cc(-c2cc(F)c3ncn(CC4CCOCC4)c3c2)c(Cl)cn1)[C@@H]1CCCNC1.
What is the InChIKey of (3R)-N-[5-chloro-4-[7-fluoro-3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide?
The InChIKey is DUSZJQKIYDPBHD-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H27ClFN5O2/c25-19-12-28-22(30-24(32)16-2-1-5-27-11-16)10-18(19)17-8-20(26)23-21(9-17)31(14-29-23)13-15-3-6-33-7-4-15/h8-10,12,14-16,27H,1-7,11,13H2,(H,28,30,32)/t16-/m1/s1.
What are the key properties of (3R)-N-[5-chloro-4-[7-fluoro-3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide?
(3R)-N-[5-chloro-4-[7-fluoro-3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide has a molecular weight of 471.96 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[5-chloro-4-[7-fluoro-3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide is sourced from PubChem (CID 90414167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).