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

C28H27FN4O4S — CID 162678367

IUPAC3-[3-(dimethylcarbamoyl)phenyl]-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide
SMILESCN(C)C(=O)c1cccc(-c2nn(-c3ccc(F)cc3)c3cc(C(=O)N[C@]4(C)CCS(=O)(=O)C4)ccc23)c1
InChIInChI=1S/C28H27FN4O4S/c1-28(13-14-38(36,37)17-28)30-26(34)19-7-12-23-24(16-19)33(22-10-8-21(29)9-11-22)31-25(23)18-5-4-6-20(15-18)27(35)32(2)3/h4-12,15-16H,13-14,17H2,1-3H3,(H,30,34)/t28-/m1/s1
InChIKeyBYSWNGPXYDJNQJ-MUUNZHRXSA-N
MW534.61 g/mol
LogP3.84
Rot. Bonds5

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

3-[3-(dimethylcarbamoyl)phenyl]-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide (PubChem CID 162678367) has the molecular formula C28H27FN4O4S and a molecular weight of 534.61 g/mol. Its IUPAC name is 3-[3-(dimethylcarbamoyl)phenyl]-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide.

Molecular Properties

Compound Name3-[3-(dimethylcarbamoyl)phenyl]-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide
PubChem CID162678367
Molecular FormulaC28H27FN4O4S
Molecular Weight534.61 g/mol
Exact Mass534.17
IUPAC Name3-[3-(dimethylcarbamoyl)phenyl]-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide
SMILESCN(C)C(=O)c1cccc(-c2nn(-c3ccc(F)cc3)c3cc(C(=O)N[C@]4(C)CCS(=O)(=O)C4)ccc23)c1
InChIInChI=1S/C28H27FN4O4S/c1-28(13-14-38(36,37)17-28)30-26(34)19-7-12-23-24(16-19)33(22-10-8-21(29)9-11-22)31-25(23)18-5-4-6-20(15-18)27(35)32(2)3/h4-12,15-16H,13-14,17H2,1-3H3,(H,30,34)/t28-/m1/s1
InChIKeyBYSWNGPXYDJNQJ-MUUNZHRXSA-N
XLogP3.84
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US11104690, Example 117
CID 134522073
US11104690, Example 166-A
CID 134522120
US11104690, Example 116
CID 134522149
US11104690, Example 90
CID 134522150
US11104690, Example 54
CID 134522297
US11104690, Example 8
CID 134522482
US11104690, Example 163
CID 134522508
US11104690, Example 29
CID 134522515
US11104690, Example 92
CID 134522571
US11104690, Example 51
CID 134522609
US11104690, Example 165
CID 134522633
US11104690, Example 149
CID 134522635

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylcarbamoyl)phenyl]-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide?
The IUPAC name of 3-[3-(dimethylcarbamoyl)phenyl]-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide (CID 162678367) is 3-[3-(dimethylcarbamoyl)phenyl]-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide.
What is the SMILES notation for 3-[3-(dimethylcarbamoyl)phenyl]-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide?
The canonical SMILES for 3-[3-(dimethylcarbamoyl)phenyl]-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide is CN(C)C(=O)c1cccc(-c2nn(-c3ccc(F)cc3)c3cc(C(=O)N[C@]4(C)CCS(=O)(=O)C4)ccc23)c1.
What is the InChIKey of 3-[3-(dimethylcarbamoyl)phenyl]-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide?
The InChIKey is BYSWNGPXYDJNQJ-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H27FN4O4S/c1-28(13-14-38(36,37)17-28)30-26(34)19-7-12-23-24(16-19)33(22-10-8-21(29)9-11-22)31-25(23)18-5-4-6-20(15-18)27(35)32(2)3/h4-12,15-16H,13-14,17H2,1-3H3,(H,30,34)/t28-/m1/s1.
What are the key properties of 3-[3-(dimethylcarbamoyl)phenyl]-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide?
3-[3-(dimethylcarbamoyl)phenyl]-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide has a molecular weight of 534.61 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylcarbamoyl)phenyl]-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide is sourced from PubChem (CID 162678367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).