N-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,5-difluorophenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide

C27H21F3N6O2 — CID 164620325

About N-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,5-difluorophenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide

N-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,5-difluorophenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide (PubChem CID 164620325) has the molecular formula C27H21F3N6O2 and a molecular weight of 518.50 g/mol. Its IUPAC name is N-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,5-difluorophenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,5-difluorophenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide
• PubChem CID: 164620325
• Molecular Formula: C27H21F3N6O2
• Molecular Weight: 518.50 g/mol
• Exact Mass: 518.17
• IUPAC Name: N-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,5-difluorophenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide
• SMILES: CC(C)n1cc(C(=O)Nc2cc(F)c(-c3c[nH]c4ncnc(N)c34)cc2F)c(=O)c(-c2ccc(F)cc2)c1
• InChI: InChI=1S/C27H21F3N6O2/c1-13(2)36-10-18(14-3-5-15(28)6-4-14)24(37)19(11-36)27(38)35-22-8-20(29)16(7-21(22)30)17-9-32-26-23(17)25(31)33-12-34-26/h3-13H,1-2H3,(H,35,38)(H3,31,32,33,34)
• InChIKey: NHYCOOHRGHVZOI-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 118.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.50
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,5-difluorophenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide?

The IUPAC name of N-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,5-difluorophenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide (CID 164620325) is N-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,5-difluorophenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide.

What is the SMILES notation for N-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,5-difluorophenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide?

The canonical SMILES for N-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,5-difluorophenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide is CC(C)n1cc(C(=O)Nc2cc(F)c(-c3c[nH]c4ncnc(N)c34)cc2F)c(=O)c(-c2ccc(F)cc2)c1.

What is the InChIKey of N-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,5-difluorophenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide?

The InChIKey is NHYCOOHRGHVZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N6O2/c1-13(2)36-10-18(14-3-5-15(28)6-4-14)24(37)19(11-36)27(38)35-22-8-20(29)16(7-21(22)30)17-9-32-26-23(17)25(31)33-12-34-26/h3-13H,1-2H3,(H,35,38)(H3,31,32,33,34).

What are the key properties of N-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,5-difluorophenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide?

N-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,5-difluorophenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide has a molecular weight of 518.50 g/mol, XLogP of 5.29, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,5-difluorophenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 164620325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).