2-(2-chloro-6-fluoroanilino)-N-[4-(2-cyclopropylethynyl)-3-fluorophenyl]-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide

C27H19ClF2N4O3 — CID 71766655

IUPAC2-(2-chloro-6-fluoroanilino)-N-[4-(2-cyclopropylethynyl)-3-fluorophenyl]-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide
SMILESO=C(Nc1ccc(C#CC2CC2)c(F)c1)c1cc2[nH]c(Nc3c(F)cccc3Cl)nc2c2c1OCCO2
InChIInChI=1S/C27H19ClF2N4O3/c28-18-2-1-3-19(29)22(18)33-27-32-21-13-17(24-25(23(21)34-27)37-11-10-36-24)26(35)31-16-9-8-15(20(30)12-16)7-6-14-4-5-14/h1-3,8-9,12-14H,4-5,10-11H2,(H,31,35)(H2,32,33,34)
InChIKeyCSOLVYOAIFCMHY-UHFFFAOYSA-N
MW520.92 g/mol
LogP6.02
Rot. Bonds4

About 2-(2-chloro-6-fluoroanilino)-N-[4-(2-cyclopropylethynyl)-3-fluorophenyl]-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide

2-(2-chloro-6-fluoroanilino)-N-[4-(2-cyclopropylethynyl)-3-fluorophenyl]-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide (PubChem CID 71766655) has the molecular formula C27H19ClF2N4O3 and a molecular weight of 520.92 g/mol. Its IUPAC name is 2-(2-chloro-6-fluoroanilino)-N-[4-(2-cyclopropylethynyl)-3-fluorophenyl]-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(2-chloro-6-fluoroanilino)-N-[4-(2-cyclopropylethynyl)-3-fluorophenyl]-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide
PubChem CID71766655
Molecular FormulaC27H19ClF2N4O3
Molecular Weight520.92 g/mol
Exact Mass520.11
IUPAC Name2-(2-chloro-6-fluoroanilino)-N-[4-(2-cyclopropylethynyl)-3-fluorophenyl]-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide
SMILESO=C(Nc1ccc(C#CC2CC2)c(F)c1)c1cc2[nH]c(Nc3c(F)cccc3Cl)nc2c2c1OCCO2
InChIInChI=1S/C27H19ClF2N4O3/c28-18-2-1-3-19(29)22(18)33-27-32-21-13-17(24-25(23(21)34-27)37-11-10-36-24)26(35)31-16-9-8-15(20(30)12-16)7-6-14-4-5-14/h1-3,8-9,12-14H,4-5,10-11H2,(H,31,35)(H2,32,33,34)
InChIKeyCSOLVYOAIFCMHY-UHFFFAOYSA-N
XLogP6.02
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.92
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluoroanilino)-N-[4-(2-cyclopropylethynyl)-3-fluorophenyl]-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide?
The IUPAC name of 2-(2-chloro-6-fluoroanilino)-N-[4-(2-cyclopropylethynyl)-3-fluorophenyl]-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide (CID 71766655) is 2-(2-chloro-6-fluoroanilino)-N-[4-(2-cyclopropylethynyl)-3-fluorophenyl]-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(2-chloro-6-fluoroanilino)-N-[4-(2-cyclopropylethynyl)-3-fluorophenyl]-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide?
The canonical SMILES for 2-(2-chloro-6-fluoroanilino)-N-[4-(2-cyclopropylethynyl)-3-fluorophenyl]-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide is O=C(Nc1ccc(C#CC2CC2)c(F)c1)c1cc2[nH]c(Nc3c(F)cccc3Cl)nc2c2c1OCCO2.
What is the InChIKey of 2-(2-chloro-6-fluoroanilino)-N-[4-(2-cyclopropylethynyl)-3-fluorophenyl]-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide?
The InChIKey is CSOLVYOAIFCMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClF2N4O3/c28-18-2-1-3-19(29)22(18)33-27-32-21-13-17(24-25(23(21)34-27)37-11-10-36-24)26(35)31-16-9-8-15(20(30)12-16)7-6-14-4-5-14/h1-3,8-9,12-14H,4-5,10-11H2,(H,31,35)(H2,32,33,34).
What are the key properties of 2-(2-chloro-6-fluoroanilino)-N-[4-(2-cyclopropylethynyl)-3-fluorophenyl]-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide?
2-(2-chloro-6-fluoroanilino)-N-[4-(2-cyclopropylethynyl)-3-fluorophenyl]-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide has a molecular weight of 520.92 g/mol, XLogP of 6.02, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluoroanilino)-N-[4-(2-cyclopropylethynyl)-3-fluorophenyl]-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide is sourced from PubChem (CID 71766655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).