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

C24H20ClF4N5O2 — CID 67503465

IUPAC2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[5-(trifluoromethyl)-2-pyridinyl]-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide
SMILESCC1(C)Cc2c3c(cc(C(=O)Nc4ccc(C(F)(F)F)cn4)c2O1)NC(Nc1c(F)cccc1Cl)N3
InChIInChI=1S/C24H20ClF4N5O2/c1-23(2)9-13-18-16(31-22(33-18)34-19-14(25)4-3-5-15(19)26)8-12(20(13)36-23)21(35)32-17-7-6-11(10-30-17)24(27,28)29/h3-8,10,22,31,33-34H,9H2,1-2H3,(H,30,32,35)
InChIKeyHAGRQYORMDBTMX-UHFFFAOYSA-N
MW521.90 g/mol
LogP6.09
Rot. Bonds4

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

2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[5-(trifluoromethyl)-2-pyridinyl]-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide (PubChem CID 67503465) has the molecular formula C24H20ClF4N5O2 and a molecular weight of 521.90 g/mol. Its IUPAC name is 2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[5-(trifluoromethyl)-2-pyridinyl]-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[5-(trifluoromethyl)-2-pyridinyl]-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide
PubChem CID67503465
Molecular FormulaC24H20ClF4N5O2
Molecular Weight521.90 g/mol
Exact Mass521.12
IUPAC Name2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[5-(trifluoromethyl)-2-pyridinyl]-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide
SMILESCC1(C)Cc2c3c(cc(C(=O)Nc4ccc(C(F)(F)F)cn4)c2O1)NC(Nc1c(F)cccc1Cl)N3
InChIInChI=1S/C24H20ClF4N5O2/c1-23(2)9-13-18-16(31-22(33-18)34-19-14(25)4-3-5-15(19)26)8-12(20(13)36-23)21(35)32-17-7-6-11(10-30-17)24(27,28)29/h3-8,10,22,31,33-34H,9H2,1-2H3,(H,30,32,35)
InChIKeyHAGRQYORMDBTMX-UHFFFAOYSA-N
XLogP6.09
TPSA87.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.90
LogP ≤ 56.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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)-7,7-dimethyl-N-[5-(trifluoromethyl)-2-pyridinyl]-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide?
The IUPAC name of 2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[5-(trifluoromethyl)-2-pyridinyl]-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide (CID 67503465) is 2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[5-(trifluoromethyl)-2-pyridinyl]-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[5-(trifluoromethyl)-2-pyridinyl]-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide?
The canonical SMILES for 2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[5-(trifluoromethyl)-2-pyridinyl]-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide is CC1(C)Cc2c3c(cc(C(=O)Nc4ccc(C(F)(F)F)cn4)c2O1)NC(Nc1c(F)cccc1Cl)N3.
What is the InChIKey of 2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[5-(trifluoromethyl)-2-pyridinyl]-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide?
The InChIKey is HAGRQYORMDBTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF4N5O2/c1-23(2)9-13-18-16(31-22(33-18)34-19-14(25)4-3-5-15(19)26)8-12(20(13)36-23)21(35)32-17-7-6-11(10-30-17)24(27,28)29/h3-8,10,22,31,33-34H,9H2,1-2H3,(H,30,32,35).
What are the key properties of 2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[5-(trifluoromethyl)-2-pyridinyl]-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide?
2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[5-(trifluoromethyl)-2-pyridinyl]-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide has a molecular weight of 521.90 g/mol, XLogP of 6.09, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[5-(trifluoromethyl)-2-pyridinyl]-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide is sourced from PubChem (CID 67503465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).