1-[3-(difluoromethoxy)phenyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxopyrrolo[2,3-b]pyridine-5-carboxamide

C23H25F2N3O5S — CID 163200781

IUPAC1-[3-(difluoromethoxy)phenyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxopyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCC1(NC(=O)c2cnc3c(c2)C(C)(C)C(=O)N3c2cccc(OC(F)F)c2)CCS(=O)(=O)CC1
InChIInChI=1S/C23H25F2N3O5S/c1-22(2)17-11-14(19(29)27-23(3)7-9-34(31,32)10-8-23)13-26-18(17)28(20(22)30)15-5-4-6-16(12-15)33-21(24)25/h4-6,11-13,21H,7-10H2,1-3H3,(H,27,29)
InChIKeyNFRJDGJJYUOGMA-UHFFFAOYSA-N
MW493.53 g/mol
LogP3.34
Rot. Bonds5

About 1-[3-(difluoromethoxy)phenyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxopyrrolo[2,3-b]pyridine-5-carboxamide

1-[3-(difluoromethoxy)phenyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxopyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 163200781) has the molecular formula C23H25F2N3O5S and a molecular weight of 493.53 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)phenyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxopyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)phenyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxopyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID163200781
Molecular FormulaC23H25F2N3O5S
Molecular Weight493.53 g/mol
Exact Mass493.15
IUPAC Name1-[3-(difluoromethoxy)phenyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxopyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCC1(NC(=O)c2cnc3c(c2)C(C)(C)C(=O)N3c2cccc(OC(F)F)c2)CCS(=O)(=O)CC1
InChIInChI=1S/C23H25F2N3O5S/c1-22(2)17-11-14(19(29)27-23(3)7-9-34(31,32)10-8-23)13-26-18(17)28(20(22)30)15-5-4-6-16(12-15)33-21(24)25/h4-6,11-13,21H,7-10H2,1-3H3,(H,27,29)
InChIKeyNFRJDGJJYUOGMA-UHFFFAOYSA-N
XLogP3.34
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-(difluoromethoxy)phenyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxopyrrolo[2,3-b]pyridine-5-carboxamide with MolForge

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Related Compounds

1'-[3-(difluoromethoxy)phenyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2'-oxospiro[cyclopentane-1,3'-indole]-5'-carboxamide
CID 163200744
3-[3-(difluoromethoxy)phenyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2-oxo-1-propan-2-ylimidazo[4,5-b]pyridine-6-carboxamide
CID 163200580
3-[3-(difluoromethoxy)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-propan-2-ylimidazo[4,5-c]pyridine-6-carboxamide
CID 163200596
1-[5-(2,2-difluoroethoxy)pyridazin-3-yl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide
CID 163200695
1-[4-(2,2-difluoroethoxy)-5-fluoro-2-pyridinyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide
CID 163200709
1-butan-2-yl-3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
CID 162359399
methyl 1-[3-(difluoromethoxy)phenyl]-2-oxo-3H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 163242217
3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)-1-(oxolan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
CID 162358915
1-[3-(difluoromethoxy)phenyl]-3,3-dimethyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]-2-oxoindole-7-carbonitrile
CID 165067347
1'-[3-(difluoromethoxy)phenyl]-N-(3-methyloxathiolan-3-yl)-2'-oxospiro[cyclobutane-1,3'-indole]-5'-carboxamide
CID 175906946
3-[3-(difluoromethoxy)phenyl]-1-[(2R)-2-hydroxypropyl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
CID 162359235
(3S)-1-[3-(difluoromethoxy)phenyl]-3-ethyl-3-methyl-N-(3-methyloxathiolan-3-yl)-2-oxoindole-5-carboxamide
CID 175443175

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)phenyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxopyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 1-[3-(difluoromethoxy)phenyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxopyrrolo[2,3-b]pyridine-5-carboxamide (CID 163200781) is 1-[3-(difluoromethoxy)phenyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxopyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for 1-[3-(difluoromethoxy)phenyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxopyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for 1-[3-(difluoromethoxy)phenyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxopyrrolo[2,3-b]pyridine-5-carboxamide is CC1(NC(=O)c2cnc3c(c2)C(C)(C)C(=O)N3c2cccc(OC(F)F)c2)CCS(=O)(=O)CC1.
What is the InChIKey of 1-[3-(difluoromethoxy)phenyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxopyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is NFRJDGJJYUOGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O5S/c1-22(2)17-11-14(19(29)27-23(3)7-9-34(31,32)10-8-23)13-26-18(17)28(20(22)30)15-5-4-6-16(12-15)33-21(24)25/h4-6,11-13,21H,7-10H2,1-3H3,(H,27,29).
What are the key properties of 1-[3-(difluoromethoxy)phenyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxopyrrolo[2,3-b]pyridine-5-carboxamide?
1-[3-(difluoromethoxy)phenyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxopyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 493.53 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethoxy)phenyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxopyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 163200781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).