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

C28H21ClFN5O2 — CID 90412970

IUPACN-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine-6-carboxamide
SMILESO=C(Nc1cc(-c2ccc3ncn(Cc4cccc(F)c4)c3c2)c(Cl)cn1)c1cnc2c(c1)CCCO2
InChIInChI=1S/C28H21ClFN5O2/c29-23-14-31-26(34-27(36)20-10-19-4-2-8-37-28(19)32-13-20)12-22(23)18-6-7-24-25(11-18)35(16-33-24)15-17-3-1-5-21(30)9-17/h1,3,5-7,9-14,16H,2,4,8,15H2,(H,31,34,36)
InChIKeyYVWXTVYWJJAJHP-UHFFFAOYSA-N
MW513.96 g/mol
LogP5.91
Rot. Bonds5

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

N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine-6-carboxamide (PubChem CID 90412970) has the molecular formula C28H21ClFN5O2 and a molecular weight of 513.96 g/mol. Its IUPAC name is N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine-6-carboxamide
PubChem CID90412970
Molecular FormulaC28H21ClFN5O2
Molecular Weight513.96 g/mol
Exact Mass513.14
IUPAC NameN-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine-6-carboxamide
SMILESO=C(Nc1cc(-c2ccc3ncn(Cc4cccc(F)c4)c3c2)c(Cl)cn1)c1cnc2c(c1)CCCO2
InChIInChI=1S/C28H21ClFN5O2/c29-23-14-31-26(34-27(36)20-10-19-4-2-8-37-28(19)32-13-20)12-22(23)18-6-7-24-25(11-18)35(16-33-24)15-17-3-1-5-21(30)9-17/h1,3,5-7,9-14,16H,2,4,8,15H2,(H,31,34,36)
InChIKeyYVWXTVYWJJAJHP-UHFFFAOYSA-N
XLogP5.91
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.96
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]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-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine-6-carboxamide (CID 90412970) is N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]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-[(3-fluorophenyl)methyl]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-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine-6-carboxamide is O=C(Nc1cc(-c2ccc3ncn(Cc4cccc(F)c4)c3c2)c(Cl)cn1)c1cnc2c(c1)CCCO2.
What is the InChIKey of N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine-6-carboxamide?
The InChIKey is YVWXTVYWJJAJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClFN5O2/c29-23-14-31-26(34-27(36)20-10-19-4-2-8-37-28(19)32-13-20)12-22(23)18-6-7-24-25(11-18)35(16-33-24)15-17-3-1-5-21(30)9-17/h1,3,5-7,9-14,16H,2,4,8,15H2,(H,31,34,36).
What are the key properties of N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine-6-carboxamide?
N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine-6-carboxamide has a molecular weight of 513.96 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 90412970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).