4-[[1-[[3-cyclohexyl-2-[4-(difluoromethoxy)phenyl]indazole-6-carbonyl]amino]cyclobutanecarbonyl]amino]benzoic acid

C33H32F2N4O5 — CID 54761587

IUPAC4-[[1-[[3-cyclohexyl-2-[4-(difluoromethoxy)phenyl]indazole-6-carbonyl]amino]cyclobutanecarbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)n(-c5ccc(OC(F)F)cc5)nc4c3)CCC2)cc1
InChIInChI=1S/C33H32F2N4O5/c34-32(35)44-25-14-12-24(13-15-25)39-28(20-5-2-1-3-6-20)26-16-9-22(19-27(26)38-39)29(40)37-33(17-4-18-33)31(43)36-23-10-7-21(8-11-23)30(41)42/h7-16,19-20,32H,1-6,17-18H2,(H,36,43)(H,37,40)(H,41,42)
InChIKeyNRCMCGFXVYHGLD-UHFFFAOYSA-N
MW602.64 g/mol
LogP6.66
Rot. Bonds9

About 4-[[1-[[3-cyclohexyl-2-[4-(difluoromethoxy)phenyl]indazole-6-carbonyl]amino]cyclobutanecarbonyl]amino]benzoic acid

4-[[1-[[3-cyclohexyl-2-[4-(difluoromethoxy)phenyl]indazole-6-carbonyl]amino]cyclobutanecarbonyl]amino]benzoic acid (PubChem CID 54761587) has the molecular formula C33H32F2N4O5 and a molecular weight of 602.64 g/mol. Its IUPAC name is 4-[[1-[[3-cyclohexyl-2-[4-(difluoromethoxy)phenyl]indazole-6-carbonyl]amino]cyclobutanecarbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[1-[[3-cyclohexyl-2-[4-(difluoromethoxy)phenyl]indazole-6-carbonyl]amino]cyclobutanecarbonyl]amino]benzoic acid
PubChem CID54761587
Molecular FormulaC33H32F2N4O5
Molecular Weight602.64 g/mol
Exact Mass602.23
IUPAC Name4-[[1-[[3-cyclohexyl-2-[4-(difluoromethoxy)phenyl]indazole-6-carbonyl]amino]cyclobutanecarbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)n(-c5ccc(OC(F)F)cc5)nc4c3)CCC2)cc1
InChIInChI=1S/C33H32F2N4O5/c34-32(35)44-25-14-12-24(13-15-25)39-28(20-5-2-1-3-6-20)26-16-9-22(19-27(26)38-39)29(40)37-33(17-4-18-33)31(43)36-23-10-7-21(8-11-23)30(41)42/h7-16,19-20,32H,1-6,17-18H2,(H,36,43)(H,37,40)(H,41,42)
InChIKeyNRCMCGFXVYHGLD-UHFFFAOYSA-N
XLogP6.66
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.64
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[3-cyclohexyl-2-[4-(difluoromethoxy)phenyl]indazole-6-carbonyl]amino]cyclobutanecarbonyl]amino]benzoic acid?
The IUPAC name of 4-[[1-[[3-cyclohexyl-2-[4-(difluoromethoxy)phenyl]indazole-6-carbonyl]amino]cyclobutanecarbonyl]amino]benzoic acid (CID 54761587) is 4-[[1-[[3-cyclohexyl-2-[4-(difluoromethoxy)phenyl]indazole-6-carbonyl]amino]cyclobutanecarbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[1-[[3-cyclohexyl-2-[4-(difluoromethoxy)phenyl]indazole-6-carbonyl]amino]cyclobutanecarbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[1-[[3-cyclohexyl-2-[4-(difluoromethoxy)phenyl]indazole-6-carbonyl]amino]cyclobutanecarbonyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)n(-c5ccc(OC(F)F)cc5)nc4c3)CCC2)cc1.
What is the InChIKey of 4-[[1-[[3-cyclohexyl-2-[4-(difluoromethoxy)phenyl]indazole-6-carbonyl]amino]cyclobutanecarbonyl]amino]benzoic acid?
The InChIKey is NRCMCGFXVYHGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F2N4O5/c34-32(35)44-25-14-12-24(13-15-25)39-28(20-5-2-1-3-6-20)26-16-9-22(19-27(26)38-39)29(40)37-33(17-4-18-33)31(43)36-23-10-7-21(8-11-23)30(41)42/h7-16,19-20,32H,1-6,17-18H2,(H,36,43)(H,37,40)(H,41,42).
What are the key properties of 4-[[1-[[3-cyclohexyl-2-[4-(difluoromethoxy)phenyl]indazole-6-carbonyl]amino]cyclobutanecarbonyl]amino]benzoic acid?
4-[[1-[[3-cyclohexyl-2-[4-(difluoromethoxy)phenyl]indazole-6-carbonyl]amino]cyclobutanecarbonyl]amino]benzoic acid has a molecular weight of 602.64 g/mol, XLogP of 6.66, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[3-cyclohexyl-2-[4-(difluoromethoxy)phenyl]indazole-6-carbonyl]amino]cyclobutanecarbonyl]amino]benzoic acid is sourced from PubChem (CID 54761587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).