2-(3-chloro-4-fluorophenyl)-7-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1-pyridin-2-yl-2,7-diazaspiro[3.5]nonan-3-one

C26H19ClF5N5O — CID 24938185

IUPAC2-(3-chloro-4-fluorophenyl)-7-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1-pyridin-2-yl-2,7-diazaspiro[3.5]nonan-3-one
SMILESO=C1N(c2ccc(F)c(Cl)c2)C(c2ccccn2)C12CCN(c1nc3cc(F)c(C(F)(F)F)cc3[nH]1)CC2
InChIInChI=1S/C26H19ClF5N5O/c27-16-11-14(4-5-17(16)28)37-22(19-3-1-2-8-33-19)25(23(37)38)6-9-36(10-7-25)24-34-20-12-15(26(30,31)32)18(29)13-21(20)35-24/h1-5,8,11-13,22H,6-7,9-10H2,(H,34,35)
InChIKeyXVGFCIHXNZUCGJ-UHFFFAOYSA-N
MW547.92 g/mol
LogP6.28
Rot. Bonds3

About 2-(3-chloro-4-fluorophenyl)-7-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1-pyridin-2-yl-2,7-diazaspiro[3.5]nonan-3-one

2-(3-chloro-4-fluorophenyl)-7-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1-pyridin-2-yl-2,7-diazaspiro[3.5]nonan-3-one (PubChem CID 24938185) has the molecular formula C26H19ClF5N5O and a molecular weight of 547.92 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-7-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1-pyridin-2-yl-2,7-diazaspiro[3.5]nonan-3-one.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-7-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1-pyridin-2-yl-2,7-diazaspiro[3.5]nonan-3-one
PubChem CID24938185
Molecular FormulaC26H19ClF5N5O
Molecular Weight547.92 g/mol
Exact Mass547.12
IUPAC Name2-(3-chloro-4-fluorophenyl)-7-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1-pyridin-2-yl-2,7-diazaspiro[3.5]nonan-3-one
SMILESO=C1N(c2ccc(F)c(Cl)c2)C(c2ccccn2)C12CCN(c1nc3cc(F)c(C(F)(F)F)cc3[nH]1)CC2
InChIInChI=1S/C26H19ClF5N5O/c27-16-11-14(4-5-17(16)28)37-22(19-3-1-2-8-33-19)25(23(37)38)6-9-36(10-7-25)24-34-20-12-15(26(30,31)32)18(29)13-21(20)35-24/h1-5,8,11-13,22H,6-7,9-10H2,(H,34,35)
InChIKeyXVGFCIHXNZUCGJ-UHFFFAOYSA-N
XLogP6.28
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.92
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-7-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1-pyridin-2-yl-2,7-diazaspiro[3.5]nonan-3-one?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-7-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1-pyridin-2-yl-2,7-diazaspiro[3.5]nonan-3-one (CID 24938185) is 2-(3-chloro-4-fluorophenyl)-7-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1-pyridin-2-yl-2,7-diazaspiro[3.5]nonan-3-one.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-7-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1-pyridin-2-yl-2,7-diazaspiro[3.5]nonan-3-one?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-7-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1-pyridin-2-yl-2,7-diazaspiro[3.5]nonan-3-one is O=C1N(c2ccc(F)c(Cl)c2)C(c2ccccn2)C12CCN(c1nc3cc(F)c(C(F)(F)F)cc3[nH]1)CC2.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-7-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1-pyridin-2-yl-2,7-diazaspiro[3.5]nonan-3-one?
The InChIKey is XVGFCIHXNZUCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF5N5O/c27-16-11-14(4-5-17(16)28)37-22(19-3-1-2-8-33-19)25(23(37)38)6-9-36(10-7-25)24-34-20-12-15(26(30,31)32)18(29)13-21(20)35-24/h1-5,8,11-13,22H,6-7,9-10H2,(H,34,35).
What are the key properties of 2-(3-chloro-4-fluorophenyl)-7-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1-pyridin-2-yl-2,7-diazaspiro[3.5]nonan-3-one?
2-(3-chloro-4-fluorophenyl)-7-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1-pyridin-2-yl-2,7-diazaspiro[3.5]nonan-3-one has a molecular weight of 547.92 g/mol, XLogP of 6.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-7-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1-pyridin-2-yl-2,7-diazaspiro[3.5]nonan-3-one is sourced from PubChem (CID 24938185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).