4-[[[1-cyclopropyl-6-(3,5-difluorophenyl)-3-(3-isocyanophenyl)sulfanylindazole-4-carbonyl]amino]methyl]benzoic acid

C32H22F2N4O3S — CID 176772371

IUPAC4-[[[1-cyclopropyl-6-(3,5-difluorophenyl)-3-(3-isocyanophenyl)sulfanylindazole-4-carbonyl]amino]methyl]benzoic acid
SMILES[C-]#[N+]c1cccc(Sc2nn(C3CC3)c3cc(-c4cc(F)cc(F)c4)cc(C(=O)NCc4ccc(C(=O)O)cc4)c23)c1
InChIInChI=1S/C32H22F2N4O3S/c1-35-24-3-2-4-26(16-24)42-31-29-27(30(39)36-17-18-5-7-19(8-6-18)32(40)41)13-21(20-11-22(33)15-23(34)12-20)14-28(29)38(37-31)25-9-10-25/h2-8,11-16,25H,9-10,17H2,(H,36,39)(H,40,41)
InChIKeyLIVUKJBGRMFWDP-UHFFFAOYSA-N
MW580.62 g/mol
LogP7.65
Rot. Bonds8

About 4-[[[1-cyclopropyl-6-(3,5-difluorophenyl)-3-(3-isocyanophenyl)sulfanylindazole-4-carbonyl]amino]methyl]benzoic acid

4-[[[1-cyclopropyl-6-(3,5-difluorophenyl)-3-(3-isocyanophenyl)sulfanylindazole-4-carbonyl]amino]methyl]benzoic acid (PubChem CID 176772371) has the molecular formula C32H22F2N4O3S and a molecular weight of 580.62 g/mol. Its IUPAC name is 4-[[[1-cyclopropyl-6-(3,5-difluorophenyl)-3-(3-isocyanophenyl)sulfanylindazole-4-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[1-cyclopropyl-6-(3,5-difluorophenyl)-3-(3-isocyanophenyl)sulfanylindazole-4-carbonyl]amino]methyl]benzoic acid
PubChem CID176772371
Molecular FormulaC32H22F2N4O3S
Molecular Weight580.62 g/mol
Exact Mass580.14
IUPAC Name4-[[[1-cyclopropyl-6-(3,5-difluorophenyl)-3-(3-isocyanophenyl)sulfanylindazole-4-carbonyl]amino]methyl]benzoic acid
SMILES[C-]#[N+]c1cccc(Sc2nn(C3CC3)c3cc(-c4cc(F)cc(F)c4)cc(C(=O)NCc4ccc(C(=O)O)cc4)c23)c1
InChIInChI=1S/C32H22F2N4O3S/c1-35-24-3-2-4-26(16-24)42-31-29-27(30(39)36-17-18-5-7-19(8-6-18)32(40)41)13-21(20-11-22(33)15-23(34)12-20)14-28(29)38(37-31)25-9-10-25/h2-8,11-16,25H,9-10,17H2,(H,36,39)(H,40,41)
InChIKeyLIVUKJBGRMFWDP-UHFFFAOYSA-N
XLogP7.65
TPSA88.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.62
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[[1-cyclopropyl-6-(3,5-difluorophenyl)-3-(3-isocyanophenyl)sulfanylindazole-4-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[1-cyclopropyl-6-(3,5-difluorophenyl)-3-(3-isocyanophenyl)sulfanylindazole-4-carbonyl]amino]methyl]benzoic acid (CID 176772371) is 4-[[[1-cyclopropyl-6-(3,5-difluorophenyl)-3-(3-isocyanophenyl)sulfanylindazole-4-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[1-cyclopropyl-6-(3,5-difluorophenyl)-3-(3-isocyanophenyl)sulfanylindazole-4-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[1-cyclopropyl-6-(3,5-difluorophenyl)-3-(3-isocyanophenyl)sulfanylindazole-4-carbonyl]amino]methyl]benzoic acid is [C-]#[N+]c1cccc(Sc2nn(C3CC3)c3cc(-c4cc(F)cc(F)c4)cc(C(=O)NCc4ccc(C(=O)O)cc4)c23)c1.
What is the InChIKey of 4-[[[1-cyclopropyl-6-(3,5-difluorophenyl)-3-(3-isocyanophenyl)sulfanylindazole-4-carbonyl]amino]methyl]benzoic acid?
The InChIKey is LIVUKJBGRMFWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22F2N4O3S/c1-35-24-3-2-4-26(16-24)42-31-29-27(30(39)36-17-18-5-7-19(8-6-18)32(40)41)13-21(20-11-22(33)15-23(34)12-20)14-28(29)38(37-31)25-9-10-25/h2-8,11-16,25H,9-10,17H2,(H,36,39)(H,40,41).
What are the key properties of 4-[[[1-cyclopropyl-6-(3,5-difluorophenyl)-3-(3-isocyanophenyl)sulfanylindazole-4-carbonyl]amino]methyl]benzoic acid?
4-[[[1-cyclopropyl-6-(3,5-difluorophenyl)-3-(3-isocyanophenyl)sulfanylindazole-4-carbonyl]amino]methyl]benzoic acid has a molecular weight of 580.62 g/mol, XLogP of 7.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-cyclopropyl-6-(3,5-difluorophenyl)-3-(3-isocyanophenyl)sulfanylindazole-4-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 176772371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).