N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-7-carboxamide

C27H19ClFN5O3 — CID 90413543

IUPACN-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-7-carboxamide
SMILESO=C(Nc1cc(-c2ccc3ncn(Cc4cccc(F)c4)c3c2)c(Cl)cn1)c1cnc2c(c1)OCCO2
InChIInChI=1S/C27H19ClFN5O3/c28-21-13-30-25(33-26(35)18-10-24-27(31-12-18)37-7-6-36-24)11-20(21)17-4-5-22-23(9-17)34(15-32-22)14-16-2-1-3-19(29)8-16/h1-5,8-13,15H,6-7,14H2,(H,30,33,35)
InChIKeyJLVIOFWPECGKQT-UHFFFAOYSA-N
MW515.93 g/mol
LogP5.36
Rot. Bonds5

About N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-7-carboxamide

N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-7-carboxamide (PubChem CID 90413543) has the molecular formula C27H19ClFN5O3 and a molecular weight of 515.93 g/mol. Its IUPAC name is N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-7-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-7-carboxamide
PubChem CID90413543
Molecular FormulaC27H19ClFN5O3
Molecular Weight515.93 g/mol
Exact Mass515.12
IUPAC NameN-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-7-carboxamide
SMILESO=C(Nc1cc(-c2ccc3ncn(Cc4cccc(F)c4)c3c2)c(Cl)cn1)c1cnc2c(c1)OCCO2
InChIInChI=1S/C27H19ClFN5O3/c28-21-13-30-25(33-26(35)18-10-24-27(31-12-18)37-7-6-36-24)11-20(21)17-4-5-22-23(9-17)34(15-32-22)14-16-2-1-3-19(29)8-16/h1-5,8-13,15H,6-7,14H2,(H,30,33,35)
InChIKeyJLVIOFWPECGKQT-UHFFFAOYSA-N
XLogP5.36
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.93
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-7-carboxamide with MolForge

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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]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-7-carboxamide?
The IUPAC name of N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-7-carboxamide (CID 90413543) is N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-7-carboxamide.
What is the SMILES notation for N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-7-carboxamide?
The canonical SMILES for N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-7-carboxamide is O=C(Nc1cc(-c2ccc3ncn(Cc4cccc(F)c4)c3c2)c(Cl)cn1)c1cnc2c(c1)OCCO2.
What is the InChIKey of N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-7-carboxamide?
The InChIKey is JLVIOFWPECGKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClFN5O3/c28-21-13-30-25(33-26(35)18-10-24-27(31-12-18)37-7-6-36-24)11-20(21)17-4-5-22-23(9-17)34(15-32-22)14-16-2-1-3-19(29)8-16/h1-5,8-13,15H,6-7,14H2,(H,30,33,35).
What are the key properties of N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-7-carboxamide?
N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-7-carboxamide has a molecular weight of 515.93 g/mol, XLogP of 5.36, 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-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-7-carboxamide is sourced from PubChem (CID 90413543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).