3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C27H21F2N5O3S — CID 59362588

IUPAC3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCNC(=O)c1cnc2[nH]cc(-c3ccc(CNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)s3)c2c1
InChIInChI=1S/C27H21F2N5O3S/c1-30-25(35)16-10-19-20(13-32-24(19)31-11-16)23-7-5-17(38-23)12-33-26(36)18-3-2-8-34(27(18)37)14-15-4-6-21(28)22(29)9-15/h2-11,13H,12,14H2,1H3,(H,30,35)(H,31,32)(H,33,36)
InChIKeyDBUYEJMJFKDTOV-UHFFFAOYSA-N
MW533.56 g/mol
LogP4.07
Rot. Bonds7

About 3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 59362588) has the molecular formula C27H21F2N5O3S and a molecular weight of 533.56 g/mol. Its IUPAC name is 3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID59362588
Molecular FormulaC27H21F2N5O3S
Molecular Weight533.56 g/mol
Exact Mass533.13
IUPAC Name3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCNC(=O)c1cnc2[nH]cc(-c3ccc(CNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)s3)c2c1
InChIInChI=1S/C27H21F2N5O3S/c1-30-25(35)16-10-19-20(13-32-24(19)31-11-16)23-7-5-17(38-23)12-33-26(36)18-3-2-8-34(27(18)37)14-15-4-6-21(28)22(29)9-15/h2-11,13H,12,14H2,1H3,(H,30,35)(H,31,32)(H,33,36)
InChIKeyDBUYEJMJFKDTOV-UHFFFAOYSA-N
XLogP4.07
TPSA108.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.56
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 59362588) is 3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for 3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for 3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is CNC(=O)c1cnc2[nH]cc(-c3ccc(CNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)s3)c2c1.
What is the InChIKey of 3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is DBUYEJMJFKDTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N5O3S/c1-30-25(35)16-10-19-20(13-32-24(19)31-11-16)23-7-5-17(38-23)12-33-26(36)18-3-2-8-34(27(18)37)14-15-4-6-21(28)22(29)9-15/h2-11,13H,12,14H2,1H3,(H,30,35)(H,31,32)(H,33,36).
What are the key properties of 3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 533.56 g/mol, XLogP of 4.07, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 59362588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).