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

C26H20F2N4O3S — CID 59362506

IUPAC1-[(3,4-difluorophenyl)methyl]-N-[[5-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-2-oxopyridine-3-carboxamide
SMILESCOc1cnc2[nH]cc(-c3ccc(CNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)s3)c2c1
InChIInChI=1S/C26H20F2N4O3S/c1-35-16-10-19-20(13-30-24(19)29-11-16)23-7-5-17(36-23)12-31-25(33)18-3-2-8-32(26(18)34)14-15-4-6-21(27)22(28)9-15/h2-11,13H,12,14H2,1H3,(H,29,30)(H,31,33)
InChIKeyKSTVYHVRWCHRCU-UHFFFAOYSA-N
MW506.53 g/mol
LogP4.72
Rot. Bonds7

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

1-[(3,4-difluorophenyl)methyl]-N-[[5-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-2-oxopyridine-3-carboxamide (PubChem CID 59362506) has the molecular formula C26H20F2N4O3S and a molecular weight of 506.53 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[[5-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-N-[[5-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-2-oxopyridine-3-carboxamide
PubChem CID59362506
Molecular FormulaC26H20F2N4O3S
Molecular Weight506.53 g/mol
Exact Mass506.12
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-[[5-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-2-oxopyridine-3-carboxamide
SMILESCOc1cnc2[nH]cc(-c3ccc(CNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)s3)c2c1
InChIInChI=1S/C26H20F2N4O3S/c1-35-16-10-19-20(13-30-24(19)29-11-16)23-7-5-17(36-23)12-31-25(33)18-3-2-8-32(26(18)34)14-15-4-6-21(27)22(28)9-15/h2-11,13H,12,14H2,1H3,(H,29,30)(H,31,33)
InChIKeyKSTVYHVRWCHRCU-UHFFFAOYSA-N
XLogP4.72
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.53
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[[5-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[[5-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-2-oxopyridine-3-carboxamide (CID 59362506) is 1-[(3,4-difluorophenyl)methyl]-N-[[5-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[[5-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[[5-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-2-oxopyridine-3-carboxamide is COc1cnc2[nH]cc(-c3ccc(CNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)s3)c2c1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[[5-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-2-oxopyridine-3-carboxamide?
The InChIKey is KSTVYHVRWCHRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N4O3S/c1-35-16-10-19-20(13-30-24(19)29-11-16)23-7-5-17(36-23)12-31-25(33)18-3-2-8-32(26(18)34)14-15-4-6-21(27)22(28)9-15/h2-11,13H,12,14H2,1H3,(H,29,30)(H,31,33).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[[5-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-2-oxopyridine-3-carboxamide?
1-[(3,4-difluorophenyl)methyl]-N-[[5-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-2-oxopyridine-3-carboxamide has a molecular weight of 506.53 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-N-[[5-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 59362506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).