2-[(3,5-dichloro-4-pyridinyl)amino]-N-(2-fluoro-5-methylphenyl)-1,7,7-trimethyl-8H-furo[3,2-e]benzimidazole-5-carboxamide

C25H22Cl2FN5O2 — CID 69475421

IUPAC2-[(3,5-dichloro-4-pyridinyl)amino]-N-(2-fluoro-5-methylphenyl)-1,7,7-trimethyl-8H-furo[3,2-e]benzimidazole-5-carboxamide
SMILESCc1ccc(F)c(NC(=O)c2cc3nc(Nc4c(Cl)cncc4Cl)n(C)c3c3c2OC(C)(C)C3)c1
InChIInChI=1S/C25H22Cl2FN5O2/c1-12-5-6-17(28)18(7-12)30-23(34)13-8-19-21(14-9-25(2,3)35-22(13)14)33(4)24(31-19)32-20-15(26)10-29-11-16(20)27/h5-8,10-11H,9H2,1-4H3,(H,30,34)(H,29,31,32)
InChIKeyCMEOFIJODRAJAO-UHFFFAOYSA-N
MW514.39 g/mol
LogP6.43
Rot. Bonds4

About 2-[(3,5-dichloro-4-pyridinyl)amino]-N-(2-fluoro-5-methylphenyl)-1,7,7-trimethyl-8H-furo[3,2-e]benzimidazole-5-carboxamide

2-[(3,5-dichloro-4-pyridinyl)amino]-N-(2-fluoro-5-methylphenyl)-1,7,7-trimethyl-8H-furo[3,2-e]benzimidazole-5-carboxamide (PubChem CID 69475421) has the molecular formula C25H22Cl2FN5O2 and a molecular weight of 514.39 g/mol. Its IUPAC name is 2-[(3,5-dichloro-4-pyridinyl)amino]-N-(2-fluoro-5-methylphenyl)-1,7,7-trimethyl-8H-furo[3,2-e]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(3,5-dichloro-4-pyridinyl)amino]-N-(2-fluoro-5-methylphenyl)-1,7,7-trimethyl-8H-furo[3,2-e]benzimidazole-5-carboxamide
PubChem CID69475421
Molecular FormulaC25H22Cl2FN5O2
Molecular Weight514.39 g/mol
Exact Mass513.11
IUPAC Name2-[(3,5-dichloro-4-pyridinyl)amino]-N-(2-fluoro-5-methylphenyl)-1,7,7-trimethyl-8H-furo[3,2-e]benzimidazole-5-carboxamide
SMILESCc1ccc(F)c(NC(=O)c2cc3nc(Nc4c(Cl)cncc4Cl)n(C)c3c3c2OC(C)(C)C3)c1
InChIInChI=1S/C25H22Cl2FN5O2/c1-12-5-6-17(28)18(7-12)30-23(34)13-8-19-21(14-9-25(2,3)35-22(13)14)33(4)24(31-19)32-20-15(26)10-29-11-16(20)27/h5-8,10-11H,9H2,1-4H3,(H,30,34)(H,29,31,32)
InChIKeyCMEOFIJODRAJAO-UHFFFAOYSA-N
XLogP6.43
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.39
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichloro-4-pyridinyl)amino]-N-(2-fluoro-5-methylphenyl)-1,7,7-trimethyl-8H-furo[3,2-e]benzimidazole-5-carboxamide?
The IUPAC name of 2-[(3,5-dichloro-4-pyridinyl)amino]-N-(2-fluoro-5-methylphenyl)-1,7,7-trimethyl-8H-furo[3,2-e]benzimidazole-5-carboxamide (CID 69475421) is 2-[(3,5-dichloro-4-pyridinyl)amino]-N-(2-fluoro-5-methylphenyl)-1,7,7-trimethyl-8H-furo[3,2-e]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[(3,5-dichloro-4-pyridinyl)amino]-N-(2-fluoro-5-methylphenyl)-1,7,7-trimethyl-8H-furo[3,2-e]benzimidazole-5-carboxamide?
The canonical SMILES for 2-[(3,5-dichloro-4-pyridinyl)amino]-N-(2-fluoro-5-methylphenyl)-1,7,7-trimethyl-8H-furo[3,2-e]benzimidazole-5-carboxamide is Cc1ccc(F)c(NC(=O)c2cc3nc(Nc4c(Cl)cncc4Cl)n(C)c3c3c2OC(C)(C)C3)c1.
What is the InChIKey of 2-[(3,5-dichloro-4-pyridinyl)amino]-N-(2-fluoro-5-methylphenyl)-1,7,7-trimethyl-8H-furo[3,2-e]benzimidazole-5-carboxamide?
The InChIKey is CMEOFIJODRAJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2FN5O2/c1-12-5-6-17(28)18(7-12)30-23(34)13-8-19-21(14-9-25(2,3)35-22(13)14)33(4)24(31-19)32-20-15(26)10-29-11-16(20)27/h5-8,10-11H,9H2,1-4H3,(H,30,34)(H,29,31,32).
What are the key properties of 2-[(3,5-dichloro-4-pyridinyl)amino]-N-(2-fluoro-5-methylphenyl)-1,7,7-trimethyl-8H-furo[3,2-e]benzimidazole-5-carboxamide?
2-[(3,5-dichloro-4-pyridinyl)amino]-N-(2-fluoro-5-methylphenyl)-1,7,7-trimethyl-8H-furo[3,2-e]benzimidazole-5-carboxamide has a molecular weight of 514.39 g/mol, XLogP of 6.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichloro-4-pyridinyl)amino]-N-(2-fluoro-5-methylphenyl)-1,7,7-trimethyl-8H-furo[3,2-e]benzimidazole-5-carboxamide is sourced from PubChem (CID 69475421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).