3-(3-cyclopropylphenyl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide

C28H26FN3O3S — CID 162678364

IUPAC3-(3-cyclopropylphenyl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide
SMILESC[C@@]1(NC(=O)c2ccc3c(-c4cccc(C5CC5)c4)nn(-c4ccc(F)cc4)c3c2)CCS(=O)(=O)C1
InChIInChI=1S/C28H26FN3O3S/c1-28(13-14-36(34,35)17-28)30-27(33)21-7-12-24-25(16-21)32(23-10-8-22(29)9-11-23)31-26(24)20-4-2-3-19(15-20)18-5-6-18/h2-4,7-12,15-16,18H,5-6,13-14,17H2,1H3,(H,30,33)/t28-/m1/s1
InChIKeyYTLBGGKJVRYAEF-MUUNZHRXSA-N
MW503.60 g/mol
LogP5.02
Rot. Bonds5

About 3-(3-cyclopropylphenyl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide

3-(3-cyclopropylphenyl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide (PubChem CID 162678364) has the molecular formula C28H26FN3O3S and a molecular weight of 503.60 g/mol. Its IUPAC name is 3-(3-cyclopropylphenyl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide.

Molecular Properties

Compound Name3-(3-cyclopropylphenyl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide
PubChem CID162678364
Molecular FormulaC28H26FN3O3S
Molecular Weight503.60 g/mol
Exact Mass503.17
IUPAC Name3-(3-cyclopropylphenyl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide
SMILESC[C@@]1(NC(=O)c2ccc3c(-c4cccc(C5CC5)c4)nn(-c4ccc(F)cc4)c3c2)CCS(=O)(=O)C1
InChIInChI=1S/C28H26FN3O3S/c1-28(13-14-36(34,35)17-28)30-27(33)21-7-12-24-25(16-21)32(23-10-8-22(29)9-11-23)31-26(24)20-4-2-3-19(15-20)18-5-6-18/h2-4,7-12,15-16,18H,5-6,13-14,17H2,1H3,(H,30,33)/t28-/m1/s1
InChIKeyYTLBGGKJVRYAEF-MUUNZHRXSA-N
XLogP5.02
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclopropylphenyl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide?
The IUPAC name of 3-(3-cyclopropylphenyl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide (CID 162678364) is 3-(3-cyclopropylphenyl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide.
What is the SMILES notation for 3-(3-cyclopropylphenyl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide?
The canonical SMILES for 3-(3-cyclopropylphenyl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide is C[C@@]1(NC(=O)c2ccc3c(-c4cccc(C5CC5)c4)nn(-c4ccc(F)cc4)c3c2)CCS(=O)(=O)C1.
What is the InChIKey of 3-(3-cyclopropylphenyl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide?
The InChIKey is YTLBGGKJVRYAEF-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H26FN3O3S/c1-28(13-14-36(34,35)17-28)30-27(33)21-7-12-24-25(16-21)32(23-10-8-22(29)9-11-23)31-26(24)20-4-2-3-19(15-20)18-5-6-18/h2-4,7-12,15-16,18H,5-6,13-14,17H2,1H3,(H,30,33)/t28-/m1/s1.
What are the key properties of 3-(3-cyclopropylphenyl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide?
3-(3-cyclopropylphenyl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide has a molecular weight of 503.60 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclopropylphenyl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide is sourced from PubChem (CID 162678364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).