4-[5-(1,1-difluoro-2-hydroxy-2-methylpropyl)-3-[(5-fluoro-3-methyl-2-pyridinyl)oxy]-4-methylthiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

C26H27F3N4O4S — CID 167433970

IUPAC4-[5-(1,1-difluoro-2-hydroxy-2-methylpropyl)-3-[(5-fluoro-3-methyl-2-pyridinyl)oxy]-4-methylthiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCCNC(=O)c1cc2c(-c3sc(C(F)(F)C(C)(C)O)c(C)c3Oc3ncc(F)cc3C)cn(C)c(=O)c2[nH]1
InChIInChI=1S/C26H27F3N4O4S/c1-7-30-22(34)17-9-15-16(11-33(6)24(35)18(15)32-17)20-19(37-23-12(2)8-14(27)10-31-23)13(3)21(38-20)26(28,29)25(4,5)36/h8-11,32,36H,7H2,1-6H3,(H,30,34)
InChIKeyBVRGZBXNOKPDNZ-UHFFFAOYSA-N
MW548.59 g/mol
LogP5.15
Rot. Bonds7

About 4-[5-(1,1-difluoro-2-hydroxy-2-methylpropyl)-3-[(5-fluoro-3-methyl-2-pyridinyl)oxy]-4-methylthiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

4-[5-(1,1-difluoro-2-hydroxy-2-methylpropyl)-3-[(5-fluoro-3-methyl-2-pyridinyl)oxy]-4-methylthiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 167433970) has the molecular formula C26H27F3N4O4S and a molecular weight of 548.59 g/mol. Its IUPAC name is 4-[5-(1,1-difluoro-2-hydroxy-2-methylpropyl)-3-[(5-fluoro-3-methyl-2-pyridinyl)oxy]-4-methylthiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[5-(1,1-difluoro-2-hydroxy-2-methylpropyl)-3-[(5-fluoro-3-methyl-2-pyridinyl)oxy]-4-methylthiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
PubChem CID167433970
Molecular FormulaC26H27F3N4O4S
Molecular Weight548.59 g/mol
Exact Mass548.17
IUPAC Name4-[5-(1,1-difluoro-2-hydroxy-2-methylpropyl)-3-[(5-fluoro-3-methyl-2-pyridinyl)oxy]-4-methylthiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCCNC(=O)c1cc2c(-c3sc(C(F)(F)C(C)(C)O)c(C)c3Oc3ncc(F)cc3C)cn(C)c(=O)c2[nH]1
InChIInChI=1S/C26H27F3N4O4S/c1-7-30-22(34)17-9-15-16(11-33(6)24(35)18(15)32-17)20-19(37-23-12(2)8-14(27)10-31-23)13(3)21(38-20)26(28,29)25(4,5)36/h8-11,32,36H,7H2,1-6H3,(H,30,34)
InChIKeyBVRGZBXNOKPDNZ-UHFFFAOYSA-N
XLogP5.15
TPSA109.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.59
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[5-(1,1-difluoro-2-hydroxy-2-methylpropyl)-3-[(5-fluoro-3-methyl-2-pyridinyl)oxy]-4-methylthiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,1-difluoro-2-hydroxy-2-methylpropyl)-3-[(5-fluoro-3-methyl-2-pyridinyl)oxy]-4-methylthiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of 4-[5-(1,1-difluoro-2-hydroxy-2-methylpropyl)-3-[(5-fluoro-3-methyl-2-pyridinyl)oxy]-4-methylthiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 167433970) is 4-[5-(1,1-difluoro-2-hydroxy-2-methylpropyl)-3-[(5-fluoro-3-methyl-2-pyridinyl)oxy]-4-methylthiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for 4-[5-(1,1-difluoro-2-hydroxy-2-methylpropyl)-3-[(5-fluoro-3-methyl-2-pyridinyl)oxy]-4-methylthiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for 4-[5-(1,1-difluoro-2-hydroxy-2-methylpropyl)-3-[(5-fluoro-3-methyl-2-pyridinyl)oxy]-4-methylthiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is CCNC(=O)c1cc2c(-c3sc(C(F)(F)C(C)(C)O)c(C)c3Oc3ncc(F)cc3C)cn(C)c(=O)c2[nH]1.
What is the InChIKey of 4-[5-(1,1-difluoro-2-hydroxy-2-methylpropyl)-3-[(5-fluoro-3-methyl-2-pyridinyl)oxy]-4-methylthiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The InChIKey is BVRGZBXNOKPDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O4S/c1-7-30-22(34)17-9-15-16(11-33(6)24(35)18(15)32-17)20-19(37-23-12(2)8-14(27)10-31-23)13(3)21(38-20)26(28,29)25(4,5)36/h8-11,32,36H,7H2,1-6H3,(H,30,34).
What are the key properties of 4-[5-(1,1-difluoro-2-hydroxy-2-methylpropyl)-3-[(5-fluoro-3-methyl-2-pyridinyl)oxy]-4-methylthiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
4-[5-(1,1-difluoro-2-hydroxy-2-methylpropyl)-3-[(5-fluoro-3-methyl-2-pyridinyl)oxy]-4-methylthiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 548.59 g/mol, XLogP of 5.15, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,1-difluoro-2-hydroxy-2-methylpropyl)-3-[(5-fluoro-3-methyl-2-pyridinyl)oxy]-4-methylthiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 167433970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).