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

C26H22F3N3O4S — CID 156600948

IUPAC3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-N-[(3S)-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-/m0/s1
InChIKeyWMZIEIRJSBOGKN-SANMLTNESA-N
MW529.54 g/mol
LogP4.74
Rot. Bonds6

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

3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide (PubChem CID 156600948) 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-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide.

Molecular Properties

Compound Name3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide
PubChem CID156600948
Molecular FormulaC26H22F3N3O4S
Molecular Weight529.54 g/mol
Exact Mass529.13
IUPAC Name3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-N-[(3S)-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-/m0/s1
InChIKeyWMZIEIRJSBOGKN-SANMLTNESA-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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Related Compounds

CID 66731304
CID 66731304
CID 139465051
CID 139465051
CID 156600947
CID 156600947
CID 156600960
CID 156600960
CID 156600963
CID 156600963
CID 134521917
CID 134521917
CID 134522011
CID 134522011
CID 134523905
CID 134523905
CID 134534339
CID 134534339
CID 134534477
CID 134534477
CID 134534512
CID 134534512
CID 139465033
CID 139465033

Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide?
The IUPAC name of 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide (CID 156600948) is 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-N-[(3S)-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-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide?
The canonical SMILES for 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-N-[(3S)-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-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide?
The InChIKey is WMZIEIRJSBOGKN-SANMLTNESA-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-/m0/s1.
What are the key properties of 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide?
3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-N-[(3S)-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-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide is sourced from PubChem (CID 156600948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).