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

C28H22F2N4O3 — CID 59362364

IUPAC1-[(3,4-difluorophenyl)methyl]-N-[[3-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-2-oxopyridine-3-carboxamide
SMILESO=C(NCc1cccc(-c2c[nH]c3ncc(CO)cc23)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C28H22F2N4O3/c29-24-7-6-18(11-25(24)30)15-34-8-2-5-21(28(34)37)27(36)33-12-17-3-1-4-20(9-17)23-14-32-26-22(23)10-19(16-35)13-31-26/h1-11,13-14,35H,12,15-16H2,(H,31,32)(H,33,36)
InChIKeyQVQLCQAXQAPMDO-UHFFFAOYSA-N
MW500.51 g/mol
LogP4.14
Rot. Bonds7

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

1-[(3,4-difluorophenyl)methyl]-N-[[3-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-2-oxopyridine-3-carboxamide (PubChem CID 59362364) has the molecular formula C28H22F2N4O3 and a molecular weight of 500.51 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[[3-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-N-[[3-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-2-oxopyridine-3-carboxamide
PubChem CID59362364
Molecular FormulaC28H22F2N4O3
Molecular Weight500.51 g/mol
Exact Mass500.17
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-[[3-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-2-oxopyridine-3-carboxamide
SMILESO=C(NCc1cccc(-c2c[nH]c3ncc(CO)cc23)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C28H22F2N4O3/c29-24-7-6-18(11-25(24)30)15-34-8-2-5-21(28(34)37)27(36)33-12-17-3-1-4-20(9-17)23-14-32-26-22(23)10-19(16-35)13-31-26/h1-11,13-14,35H,12,15-16H2,(H,31,32)(H,33,36)
InChIKeyQVQLCQAXQAPMDO-UHFFFAOYSA-N
XLogP4.14
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.51
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[[3-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[[3-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-2-oxopyridine-3-carboxamide (CID 59362364) is 1-[(3,4-difluorophenyl)methyl]-N-[[3-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[[3-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[[3-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-2-oxopyridine-3-carboxamide is O=C(NCc1cccc(-c2c[nH]c3ncc(CO)cc23)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[[3-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-2-oxopyridine-3-carboxamide?
The InChIKey is QVQLCQAXQAPMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2N4O3/c29-24-7-6-18(11-25(24)30)15-34-8-2-5-21(28(34)37)27(36)33-12-17-3-1-4-20(9-17)23-14-32-26-22(23)10-19(16-35)13-31-26/h1-11,13-14,35H,12,15-16H2,(H,31,32)(H,33,36).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[[3-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-2-oxopyridine-3-carboxamide?
1-[(3,4-difluorophenyl)methyl]-N-[[3-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-2-oxopyridine-3-carboxamide has a molecular weight of 500.51 g/mol, XLogP of 4.14, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-N-[[3-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 59362364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).