2-(2-chloro-6-fluoroanilino)-N-[6-(difluoromethoxy)-3-pyridinyl]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide

C24H21ClF3N5O3 — CID 67503314

IUPAC2-(2-chloro-6-fluoroanilino)-N-[6-(difluoromethoxy)-3-pyridinyl]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide
SMILESCC1(C)Cc2c3c(cc(C(=O)Nc4ccc(OC(F)F)nc4)c2O1)NC(Nc1c(F)cccc1Cl)N3
InChIInChI=1S/C24H21ClF3N5O3/c1-24(2)9-13-18-16(31-23(32-18)33-19-14(25)4-3-5-15(19)26)8-12(20(13)36-24)21(34)30-11-6-7-17(29-10-11)35-22(27)28/h3-8,10,22-23,31-33H,9H2,1-2H3,(H,30,34)
InChIKeyJEDULJNJYYWYFR-UHFFFAOYSA-N
MW519.91 g/mol
LogP5.67
Rot. Bonds6

About 2-(2-chloro-6-fluoroanilino)-N-[6-(difluoromethoxy)-3-pyridinyl]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide

2-(2-chloro-6-fluoroanilino)-N-[6-(difluoromethoxy)-3-pyridinyl]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide (PubChem CID 67503314) has the molecular formula C24H21ClF3N5O3 and a molecular weight of 519.91 g/mol. Its IUPAC name is 2-(2-chloro-6-fluoroanilino)-N-[6-(difluoromethoxy)-3-pyridinyl]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(2-chloro-6-fluoroanilino)-N-[6-(difluoromethoxy)-3-pyridinyl]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide
PubChem CID67503314
Molecular FormulaC24H21ClF3N5O3
Molecular Weight519.91 g/mol
Exact Mass519.13
IUPAC Name2-(2-chloro-6-fluoroanilino)-N-[6-(difluoromethoxy)-3-pyridinyl]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide
SMILESCC1(C)Cc2c3c(cc(C(=O)Nc4ccc(OC(F)F)nc4)c2O1)NC(Nc1c(F)cccc1Cl)N3
InChIInChI=1S/C24H21ClF3N5O3/c1-24(2)9-13-18-16(31-23(32-18)33-19-14(25)4-3-5-15(19)26)8-12(20(13)36-24)21(34)30-11-6-7-17(29-10-11)35-22(27)28/h3-8,10,22-23,31-33H,9H2,1-2H3,(H,30,34)
InChIKeyJEDULJNJYYWYFR-UHFFFAOYSA-N
XLogP5.67
TPSA96.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.91
LogP ≤ 55.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluoroanilino)-N-[6-(difluoromethoxy)-3-pyridinyl]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide?
The IUPAC name of 2-(2-chloro-6-fluoroanilino)-N-[6-(difluoromethoxy)-3-pyridinyl]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide (CID 67503314) is 2-(2-chloro-6-fluoroanilino)-N-[6-(difluoromethoxy)-3-pyridinyl]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(2-chloro-6-fluoroanilino)-N-[6-(difluoromethoxy)-3-pyridinyl]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide?
The canonical SMILES for 2-(2-chloro-6-fluoroanilino)-N-[6-(difluoromethoxy)-3-pyridinyl]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide is CC1(C)Cc2c3c(cc(C(=O)Nc4ccc(OC(F)F)nc4)c2O1)NC(Nc1c(F)cccc1Cl)N3.
What is the InChIKey of 2-(2-chloro-6-fluoroanilino)-N-[6-(difluoromethoxy)-3-pyridinyl]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide?
The InChIKey is JEDULJNJYYWYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N5O3/c1-24(2)9-13-18-16(31-23(32-18)33-19-14(25)4-3-5-15(19)26)8-12(20(13)36-24)21(34)30-11-6-7-17(29-10-11)35-22(27)28/h3-8,10,22-23,31-33H,9H2,1-2H3,(H,30,34).
What are the key properties of 2-(2-chloro-6-fluoroanilino)-N-[6-(difluoromethoxy)-3-pyridinyl]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide?
2-(2-chloro-6-fluoroanilino)-N-[6-(difluoromethoxy)-3-pyridinyl]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide has a molecular weight of 519.91 g/mol, XLogP of 5.67, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluoroanilino)-N-[6-(difluoromethoxy)-3-pyridinyl]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide is sourced from PubChem (CID 67503314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).