N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,5-difluorophenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide

C31H27F3N6O3 — CID 135198163

About N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,5-difluorophenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide

N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,5-difluorophenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide (PubChem CID 135198163) has the molecular formula C31H27F3N6O3 and a molecular weight of 588.59 g/mol. Its IUPAC name is N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,5-difluorophenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,5-difluorophenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
• PubChem CID: 135198163
• Molecular Formula: C31H27F3N6O3
• Molecular Weight: 588.59 g/mol
• Exact Mass: 588.21
• IUPAC Name: N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,5-difluorophenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
• SMILES: Cn1cc(-c2cc(F)c(NC(=O)c3cn(CC4CCOCC4)cc(-c4ccc(F)cc4)c3=O)cc2F)c2c(N)ncnc21
• InChI: InChI=1S/C31H27F3N6O3/c1-39-13-22(27-29(35)36-16-37-30(27)39)20-10-25(34)26(11-24(20)33)38-31(42)23-15-40(12-17-6-8-43-9-7-17)14-21(28(23)41)18-2-4-19(32)5-3-18/h2-5,10-11,13-17H,6-9,12H2,1H3,(H,38,42)(H2,35,36,37)
• InChIKey: WKZAFJWEZVPGCZ-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 117.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.59
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,5-difluorophenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?

The IUPAC name of N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,5-difluorophenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide (CID 135198163) is N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,5-difluorophenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide.

What is the SMILES notation for N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,5-difluorophenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?

The canonical SMILES for N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,5-difluorophenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide is Cn1cc(-c2cc(F)c(NC(=O)c3cn(CC4CCOCC4)cc(-c4ccc(F)cc4)c3=O)cc2F)c2c(N)ncnc21.

What is the InChIKey of N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,5-difluorophenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?

The InChIKey is WKZAFJWEZVPGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N6O3/c1-39-13-22(27-29(35)36-16-37-30(27)39)20-10-25(34)26(11-24(20)33)38-31(42)23-15-40(12-17-6-8-43-9-7-17)14-21(28(23)41)18-2-4-19(32)5-3-18/h2-5,10-11,13-17H,6-9,12H2,1H3,(H,38,42)(H2,35,36,37).

What are the key properties of N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,5-difluorophenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?

N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,5-difluorophenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide has a molecular weight of 588.59 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,5-difluorophenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide is sourced from PubChem (CID 135198163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).