3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide

C26H22F3N3O4S — CID 156600947

IUPAC3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide
SMILESC[C@@]1(NC(=O)c2ccc3c(-c4cccc(OC(F)F)c4)cn(-c4ccc(F)cn4)c3c2)CCS(=O)(=O)C1
InChIInChI=1S/C26H22F3N3O4S/c1-26(9-10-37(34,35)15-26)31-24(33)17-5-7-20-21(16-3-2-4-19(11-16)36-25(28)29)14-32(22(20)12-17)23-8-6-18(27)13-30-23/h2-8,11-14,25H,9-10,15H2,1H3,(H,31,33)/t26-/m1/s1
InChIKeyWMZIEIRJSBOGKN-AREMUKBSSA-N
MW529.54 g/mol
LogP4.74
Rot. Bonds6

About 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide

3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide (PubChem CID 156600947) has the molecular formula C26H22F3N3O4S and a molecular weight of 529.54 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide.

Molecular Properties

Compound Name3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide
PubChem CID156600947
Molecular FormulaC26H22F3N3O4S
Molecular Weight529.54 g/mol
Exact Mass529.13
IUPAC Name3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide
SMILESC[C@@]1(NC(=O)c2ccc3c(-c4cccc(OC(F)F)c4)cn(-c4ccc(F)cn4)c3c2)CCS(=O)(=O)C1
InChIInChI=1S/C26H22F3N3O4S/c1-26(9-10-37(34,35)15-26)31-24(33)17-5-7-20-21(16-3-2-4-19(11-16)36-25(28)29)14-32(22(20)12-17)23-8-6-18(27)13-30-23/h2-8,11-14,25H,9-10,15H2,1H3,(H,31,33)/t26-/m1/s1
InChIKeyWMZIEIRJSBOGKN-AREMUKBSSA-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-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide?
The IUPAC name of 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide (CID 156600947) is 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide.
What is the SMILES notation for 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide?
The canonical SMILES for 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide is C[C@@]1(NC(=O)c2ccc3c(-c4cccc(OC(F)F)c4)cn(-c4ccc(F)cn4)c3c2)CCS(=O)(=O)C1.
What is the InChIKey of 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide?
The InChIKey is WMZIEIRJSBOGKN-AREMUKBSSA-N. The full InChI is InChI=1S/C26H22F3N3O4S/c1-26(9-10-37(34,35)15-26)31-24(33)17-5-7-20-21(16-3-2-4-19(11-16)36-25(28)29)14-32(22(20)12-17)23-8-6-18(27)13-30-23/h2-8,11-14,25H,9-10,15H2,1H3,(H,31,33)/t26-/m1/s1.
What are the key properties of 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide?
3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-N-[(3R)-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-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide is sourced from PubChem (CID 156600947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).