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

C25H18F2N4O2S — CID 59362681

IUPAC1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide
SMILESO=C(NCc1cc(-c2c[nH]c3ncccc23)cs1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C25H18F2N4O2S/c26-21-6-5-15(9-22(21)27)13-31-8-2-4-19(25(31)33)24(32)30-11-17-10-16(14-34-17)20-12-29-23-18(20)3-1-7-28-23/h1-10,12,14H,11,13H2,(H,28,29)(H,30,32)
InChIKeyPAZPVJJISJPZTO-UHFFFAOYSA-N
MW476.51 g/mol
LogP4.71
Rot. Bonds6

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

1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide (PubChem CID 59362681) has the molecular formula C25H18F2N4O2S and a molecular weight of 476.51 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide
PubChem CID59362681
Molecular FormulaC25H18F2N4O2S
Molecular Weight476.51 g/mol
Exact Mass476.11
IUPAC Name1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide
SMILESO=C(NCc1cc(-c2c[nH]c3ncccc23)cs1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C25H18F2N4O2S/c26-21-6-5-15(9-22(21)27)13-31-8-2-4-19(25(31)33)24(32)30-11-17-10-16(14-34-17)20-12-29-23-18(20)3-1-7-28-23/h1-10,12,14H,11,13H2,(H,28,29)(H,30,32)
InChIKeyPAZPVJJISJPZTO-UHFFFAOYSA-N
XLogP4.71
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide (CID 59362681) is 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide is O=C(NCc1cc(-c2c[nH]c3ncccc23)cs1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide?
The InChIKey is PAZPVJJISJPZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N4O2S/c26-21-6-5-15(9-22(21)27)13-31-8-2-4-19(25(31)33)24(32)30-11-17-10-16(14-34-17)20-12-29-23-18(20)3-1-7-28-23/h1-10,12,14H,11,13H2,(H,28,29)(H,30,32).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide?
1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide has a molecular weight of 476.51 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 59362681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).