2-[4-[4-(cyclopropanecarbonylamino)-3-methoxyphenyl]-2-fluorophenyl]-6-fluoro-1H-benzimidazole-4-carboxamide

C25H20F2N4O3 — CID 122182324

IUPAC2-[4-[4-(cyclopropanecarbonylamino)-3-methoxyphenyl]-2-fluorophenyl]-6-fluoro-1H-benzimidazole-4-carboxamide
SMILESCOc1cc(-c2ccc(-c3nc4c(C(N)=O)cc(F)cc4[nH]3)c(F)c2)ccc1NC(=O)C1CC1
InChIInChI=1S/C25H20F2N4O3/c1-34-21-9-14(5-7-19(21)30-25(33)12-2-3-12)13-4-6-16(18(27)8-13)24-29-20-11-15(26)10-17(23(28)32)22(20)31-24/h4-12H,2-3H2,1H3,(H2,28,32)(H,29,31)(H,30,33)
InChIKeyCBCSBULXSUNMKF-UHFFFAOYSA-N
MW462.46 g/mol
LogP4.63
Rot. Bonds6

About 2-[4-[4-(cyclopropanecarbonylamino)-3-methoxyphenyl]-2-fluorophenyl]-6-fluoro-1H-benzimidazole-4-carboxamide

2-[4-[4-(cyclopropanecarbonylamino)-3-methoxyphenyl]-2-fluorophenyl]-6-fluoro-1H-benzimidazole-4-carboxamide (PubChem CID 122182324) has the molecular formula C25H20F2N4O3 and a molecular weight of 462.46 g/mol. Its IUPAC name is 2-[4-[4-(cyclopropanecarbonylamino)-3-methoxyphenyl]-2-fluorophenyl]-6-fluoro-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-[4-(cyclopropanecarbonylamino)-3-methoxyphenyl]-2-fluorophenyl]-6-fluoro-1H-benzimidazole-4-carboxamide
PubChem CID122182324
Molecular FormulaC25H20F2N4O3
Molecular Weight462.46 g/mol
Exact Mass462.15
IUPAC Name2-[4-[4-(cyclopropanecarbonylamino)-3-methoxyphenyl]-2-fluorophenyl]-6-fluoro-1H-benzimidazole-4-carboxamide
SMILESCOc1cc(-c2ccc(-c3nc4c(C(N)=O)cc(F)cc4[nH]3)c(F)c2)ccc1NC(=O)C1CC1
InChIInChI=1S/C25H20F2N4O3/c1-34-21-9-14(5-7-19(21)30-25(33)12-2-3-12)13-4-6-16(18(27)8-13)24-29-20-11-15(26)10-17(23(28)32)22(20)31-24/h4-12H,2-3H2,1H3,(H2,28,32)(H,29,31)(H,30,33)
InChIKeyCBCSBULXSUNMKF-UHFFFAOYSA-N
XLogP4.63
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(cyclopropanecarbonylamino)-3-methoxyphenyl]-2-fluorophenyl]-6-fluoro-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-[4-[4-(cyclopropanecarbonylamino)-3-methoxyphenyl]-2-fluorophenyl]-6-fluoro-1H-benzimidazole-4-carboxamide (CID 122182324) is 2-[4-[4-(cyclopropanecarbonylamino)-3-methoxyphenyl]-2-fluorophenyl]-6-fluoro-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-[4-[4-(cyclopropanecarbonylamino)-3-methoxyphenyl]-2-fluorophenyl]-6-fluoro-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-[4-[4-(cyclopropanecarbonylamino)-3-methoxyphenyl]-2-fluorophenyl]-6-fluoro-1H-benzimidazole-4-carboxamide is COc1cc(-c2ccc(-c3nc4c(C(N)=O)cc(F)cc4[nH]3)c(F)c2)ccc1NC(=O)C1CC1.
What is the InChIKey of 2-[4-[4-(cyclopropanecarbonylamino)-3-methoxyphenyl]-2-fluorophenyl]-6-fluoro-1H-benzimidazole-4-carboxamide?
The InChIKey is CBCSBULXSUNMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N4O3/c1-34-21-9-14(5-7-19(21)30-25(33)12-2-3-12)13-4-6-16(18(27)8-13)24-29-20-11-15(26)10-17(23(28)32)22(20)31-24/h4-12H,2-3H2,1H3,(H2,28,32)(H,29,31)(H,30,33).
What are the key properties of 2-[4-[4-(cyclopropanecarbonylamino)-3-methoxyphenyl]-2-fluorophenyl]-6-fluoro-1H-benzimidazole-4-carboxamide?
2-[4-[4-(cyclopropanecarbonylamino)-3-methoxyphenyl]-2-fluorophenyl]-6-fluoro-1H-benzimidazole-4-carboxamide has a molecular weight of 462.46 g/mol, XLogP of 4.63, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(cyclopropanecarbonylamino)-3-methoxyphenyl]-2-fluorophenyl]-6-fluoro-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 122182324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).