N-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine-6-carboxamide

C27H26ClN5O3 — CID 90412360

About N-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine-6-carboxamide

N-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine-6-carboxamide (PubChem CID 90412360) has the molecular formula C27H26ClN5O3 and a molecular weight of 503.99 g/mol. Its IUPAC name is N-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: N-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine-6-carboxamide
• PubChem CID: 90412360
• Molecular Formula: C27H26ClN5O3
• Molecular Weight: 503.99 g/mol
• Exact Mass: 503.17
• IUPAC Name: N-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine-6-carboxamide
• SMILES: O=C(Nc1cc(-c2ccc3ncn(CC4CCOCC4)c3c2)c(Cl)cn1)c1cnc2c(c1)CCCO2
• InChI: InChI=1S/C27H26ClN5O3/c28-22-14-29-25(32-26(34)20-10-19-2-1-7-36-27(19)30-13-20)12-21(22)18-3-4-23-24(11-18)33(16-31-23)15-17-5-8-35-9-6-17/h3-4,10-14,16-17H,1-2,5-9,15H2,(H,29,32,34)
• InChIKey: RYJKNNYVMROMSD-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.99
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine-6-carboxamide?

The IUPAC name of N-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine-6-carboxamide (CID 90412360) is N-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine-6-carboxamide.

What is the SMILES notation for N-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine-6-carboxamide?

The canonical SMILES for N-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine-6-carboxamide is O=C(Nc1cc(-c2ccc3ncn(CC4CCOCC4)c3c2)c(Cl)cn1)c1cnc2c(c1)CCCO2.

What is the InChIKey of N-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine-6-carboxamide?

The InChIKey is RYJKNNYVMROMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5O3/c28-22-14-29-25(32-26(34)20-10-19-2-1-7-36-27(19)30-13-20)12-21(22)18-3-4-23-24(11-18)33(16-31-23)15-17-5-8-35-9-6-17/h3-4,10-14,16-17H,1-2,5-9,15H2,(H,29,32,34).

What are the key properties of N-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine-6-carboxamide?

N-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine-6-carboxamide has a molecular weight of 503.99 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 90412360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).