N-[3-(1,1-difluoroethyl)-4-pyridinyl]-2-[4-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetamide

C24H22F2N6O — CID 159975103

About N-[3-(1,1-difluoroethyl)-4-pyridinyl]-2-[4-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetamide

N-[3-(1,1-difluoroethyl)-4-pyridinyl]-2-[4-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetamide (PubChem CID 159975103) has the molecular formula C24H22F2N6O and a molecular weight of 448.48 g/mol. Its IUPAC name is N-[3-(1,1-difluoroethyl)-4-pyridinyl]-2-[4-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-(1,1-difluoroethyl)-4-pyridinyl]-2-[4-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetamide
• PubChem CID: 159975103
• Molecular Formula: C24H22F2N6O
• Molecular Weight: 448.48 g/mol
• Exact Mass: 448.18
• IUPAC Name: N-[3-(1,1-difluoroethyl)-4-pyridinyl]-2-[4-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetamide
• SMILES: Cn1cc(Cc2ncc(-c3ccc(CC(=O)Nc4ccncc4C(C)(F)F)cc3)cn2)cn1
• InChI: InChI=1S/C24H22F2N6O/c1-24(25,26)20-14-27-8-7-21(20)31-23(33)10-16-3-5-18(6-4-16)19-12-28-22(29-13-19)9-17-11-30-32(2)15-17/h3-8,11-15H,9-10H2,1-2H3,(H,27,31,33)
• InChIKey: OFAXUGHVQBFAHT-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.48
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-difluoroethyl)-4-pyridinyl]-2-[4-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetamide?

The IUPAC name of N-[3-(1,1-difluoroethyl)-4-pyridinyl]-2-[4-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetamide (CID 159975103) is N-[3-(1,1-difluoroethyl)-4-pyridinyl]-2-[4-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetamide.

What is the SMILES notation for N-[3-(1,1-difluoroethyl)-4-pyridinyl]-2-[4-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetamide?

The canonical SMILES for N-[3-(1,1-difluoroethyl)-4-pyridinyl]-2-[4-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetamide is Cn1cc(Cc2ncc(-c3ccc(CC(=O)Nc4ccncc4C(C)(F)F)cc3)cn2)cn1.

What is the InChIKey of N-[3-(1,1-difluoroethyl)-4-pyridinyl]-2-[4-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetamide?

The InChIKey is OFAXUGHVQBFAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N6O/c1-24(25,26)20-14-27-8-7-21(20)31-23(33)10-16-3-5-18(6-4-16)19-12-28-22(29-13-19)9-17-11-30-32(2)15-17/h3-8,11-15H,9-10H2,1-2H3,(H,27,31,33).

What are the key properties of N-[3-(1,1-difluoroethyl)-4-pyridinyl]-2-[4-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetamide?

N-[3-(1,1-difluoroethyl)-4-pyridinyl]-2-[4-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetamide has a molecular weight of 448.48 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,1-difluoroethyl)-4-pyridinyl]-2-[4-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetamide is sourced from PubChem (CID 159975103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).