3-[5-(difluoromethoxy)-3-pyridinyl]-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide

C26H22F3N3O4S — CID 139465051

IUPAC3-[5-(difluoromethoxy)-3-pyridinyl]-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide
SMILESCC1(NC(=O)c2ccc3c(-c4cncc(OC(F)F)c4)cn(-c4ccc(F)cc4)c3c2)CCS(=O)(=O)C1
InChIInChI=1S/C26H22F3N3O4S/c1-26(8-9-37(34,35)15-26)31-24(33)16-2-7-21-22(17-10-20(13-30-12-17)36-25(28)29)14-32(23(21)11-16)19-5-3-18(27)4-6-19/h2-7,10-14,25H,8-9,15H2,1H3,(H,31,33)
InChIKeyHCDCBHVRRBJJGG-UHFFFAOYSA-N
MW529.54 g/mol
LogP4.74
Rot. Bonds6

About 3-[5-(difluoromethoxy)-3-pyridinyl]-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide

3-[5-(difluoromethoxy)-3-pyridinyl]-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide (PubChem CID 139465051) has the molecular formula C26H22F3N3O4S and a molecular weight of 529.54 g/mol. Its IUPAC name is 3-[5-(difluoromethoxy)-3-pyridinyl]-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide.

Molecular Properties

Compound Name3-[5-(difluoromethoxy)-3-pyridinyl]-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide
PubChem CID139465051
Molecular FormulaC26H22F3N3O4S
Molecular Weight529.54 g/mol
Exact Mass529.13
IUPAC Name3-[5-(difluoromethoxy)-3-pyridinyl]-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide
SMILESCC1(NC(=O)c2ccc3c(-c4cncc(OC(F)F)c4)cn(-c4ccc(F)cc4)c3c2)CCS(=O)(=O)C1
InChIInChI=1S/C26H22F3N3O4S/c1-26(8-9-37(34,35)15-26)31-24(33)16-2-7-21-22(17-10-20(13-30-12-17)36-25(28)29)14-32(23(21)11-16)19-5-3-18(27)4-6-19/h2-7,10-14,25H,8-9,15H2,1H3,(H,31,33)
InChIKeyHCDCBHVRRBJJGG-UHFFFAOYSA-N
XLogP4.74
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.54
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(difluoromethoxy)-3-pyridinyl]-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide?
The IUPAC name of 3-[5-(difluoromethoxy)-3-pyridinyl]-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide (CID 139465051) is 3-[5-(difluoromethoxy)-3-pyridinyl]-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide.
What is the SMILES notation for 3-[5-(difluoromethoxy)-3-pyridinyl]-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide?
The canonical SMILES for 3-[5-(difluoromethoxy)-3-pyridinyl]-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide is CC1(NC(=O)c2ccc3c(-c4cncc(OC(F)F)c4)cn(-c4ccc(F)cc4)c3c2)CCS(=O)(=O)C1.
What is the InChIKey of 3-[5-(difluoromethoxy)-3-pyridinyl]-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide?
The InChIKey is HCDCBHVRRBJJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O4S/c1-26(8-9-37(34,35)15-26)31-24(33)16-2-7-21-22(17-10-20(13-30-12-17)36-25(28)29)14-32(23(21)11-16)19-5-3-18(27)4-6-19/h2-7,10-14,25H,8-9,15H2,1H3,(H,31,33).
What are the key properties of 3-[5-(difluoromethoxy)-3-pyridinyl]-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide?
3-[5-(difluoromethoxy)-3-pyridinyl]-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide has a molecular weight of 529.54 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(difluoromethoxy)-3-pyridinyl]-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide is sourced from PubChem (CID 139465051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).