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

C28H23F2N5O3S — CID 59362332

IUPAC3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]-N-ethyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCCNC(=O)c1cnc2[nH]cc(-c3ccc(CNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)s3)c2c1
InChIInChI=1S/C28H23F2N5O3S/c1-2-31-26(36)17-11-20-21(14-33-25(20)32-12-17)24-8-6-18(39-24)13-34-27(37)19-4-3-9-35(28(19)38)15-16-5-7-22(29)23(30)10-16/h3-12,14H,2,13,15H2,1H3,(H,31,36)(H,32,33)(H,34,37)
InChIKeyUMOOXJVZKCRDJN-UHFFFAOYSA-N
MW547.59 g/mol
LogP4.46
Rot. Bonds8

About 3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]-N-ethyl-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-ethyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 59362332) has the molecular formula C28H23F2N5O3S and a molecular weight of 547.59 g/mol. Its IUPAC name is 3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]-N-ethyl-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-ethyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID59362332
Molecular FormulaC28H23F2N5O3S
Molecular Weight547.59 g/mol
Exact Mass547.15
IUPAC Name3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]-N-ethyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCCNC(=O)c1cnc2[nH]cc(-c3ccc(CNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)s3)c2c1
InChIInChI=1S/C28H23F2N5O3S/c1-2-31-26(36)17-11-20-21(14-33-25(20)32-12-17)24-8-6-18(39-24)13-34-27(37)19-4-3-9-35(28(19)38)15-16-5-7-22(29)23(30)10-16/h3-12,14H,2,13,15H2,1H3,(H,31,36)(H,32,33)(H,34,37)
InChIKeyUMOOXJVZKCRDJN-UHFFFAOYSA-N
XLogP4.46
TPSA108.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.59
LogP ≤ 54.46
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-ethyl-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-ethyl-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-ethyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 59362332) is 3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]-N-ethyl-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-ethyl-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-ethyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is CCNC(=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-ethyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is UMOOXJVZKCRDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N5O3S/c1-2-31-26(36)17-11-20-21(14-33-25(20)32-12-17)24-8-6-18(39-24)13-34-27(37)19-4-3-9-35(28(19)38)15-16-5-7-22(29)23(30)10-16/h3-12,14H,2,13,15H2,1H3,(H,31,36)(H,32,33)(H,34,37).
What are the key properties of 3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]-N-ethyl-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-ethyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 547.59 g/mol, XLogP of 4.46, 8 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-ethyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 59362332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).