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

C26H20F2N4O3S — CID 59362531

IUPAC1-[(3,4-difluorophenyl)methyl]-N-[[5-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]methyl]-2-oxopyridine-3-carboxamide
SMILESO=C(NCc1ccc(-c2c[nH]c3ncc(CO)cc23)s1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C26H20F2N4O3S/c27-21-5-3-15(9-22(21)28)13-32-7-1-2-18(26(32)35)25(34)31-11-17-4-6-23(36-17)20-12-30-24-19(20)8-16(14-33)10-29-24/h1-10,12,33H,11,13-14H2,(H,29,30)(H,31,34)
InChIKeyYEIKXOXBEXCXKP-UHFFFAOYSA-N
MW506.53 g/mol
LogP4.20
Rot. Bonds7

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

1-[(3,4-difluorophenyl)methyl]-N-[[5-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]methyl]-2-oxopyridine-3-carboxamide (PubChem CID 59362531) 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-(hydroxymethyl)-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-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]methyl]-2-oxopyridine-3-carboxamide
PubChem CID59362531
Molecular FormulaC26H20F2N4O3S
Molecular Weight506.53 g/mol
Exact Mass506.12
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-[[5-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]methyl]-2-oxopyridine-3-carboxamide
SMILESO=C(NCc1ccc(-c2c[nH]c3ncc(CO)cc23)s1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C26H20F2N4O3S/c27-21-5-3-15(9-22(21)28)13-32-7-1-2-18(26(32)35)25(34)31-11-17-4-6-23(36-17)20-12-30-24-19(20)8-16(14-33)10-29-24/h1-10,12,33H,11,13-14H2,(H,29,30)(H,31,34)
InChIKeyYEIKXOXBEXCXKP-UHFFFAOYSA-N
XLogP4.20
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.53
LogP ≤ 54.20
H-Bond Donors ≤ 53
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-(hydroxymethyl)-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-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]methyl]-2-oxopyridine-3-carboxamide (CID 59362531) is 1-[(3,4-difluorophenyl)methyl]-N-[[5-[5-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]methyl]-2-oxopyridine-3-carboxamide is O=C(NCc1ccc(-c2c[nH]c3ncc(CO)cc23)s1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[[5-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]methyl]-2-oxopyridine-3-carboxamide?
The InChIKey is YEIKXOXBEXCXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N4O3S/c27-21-5-3-15(9-22(21)28)13-32-7-1-2-18(26(32)35)25(34)31-11-17-4-6-23(36-17)20-12-30-24-19(20)8-16(14-33)10-29-24/h1-10,12,33H,11,13-14H2,(H,29,30)(H,31,34).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[[5-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]methyl]-2-oxopyridine-3-carboxamide?
1-[(3,4-difluorophenyl)methyl]-N-[[5-[5-(hydroxymethyl)-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 4.20, 7 rotatable bonds, 3 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-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]methyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 59362531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).