N-[5-methyl-2-[[2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C20H17F6N7O — CID 90333548

About N-[5-methyl-2-[[2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[5-methyl-2-[[2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 90333548) has the molecular formula C20H17F6N7O and a molecular weight of 485.39 g/mol. Its IUPAC name is N-[5-methyl-2-[[2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-methyl-2-[[2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 90333548
• Molecular Formula: C20H17F6N7O
• Molecular Weight: 485.39 g/mol
• Exact Mass: 485.14
• IUPAC Name: N-[5-methyl-2-[[2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(C)ccc1Nc1nc(Nc2cc(C(F)(F)F)nn2C)ncc1C(F)(F)F
• InChI: InChI=1S/C20H17F6N7O/c1-4-16(34)28-13-7-10(2)5-6-12(13)29-17-11(19(21,22)23)9-27-18(31-17)30-15-8-14(20(24,25)26)32-33(15)3/h4-9H,1H2,2-3H3,(H,28,34)(H2,27,29,30,31)
• InChIKey: KOLYOAAGZZYXHJ-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 96.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.39
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-2-[[2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[5-methyl-2-[[2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 90333548) is N-[5-methyl-2-[[2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-methyl-2-[[2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-methyl-2-[[2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(C)ccc1Nc1nc(Nc2cc(C(F)(F)F)nn2C)ncc1C(F)(F)F.

What is the InChIKey of N-[5-methyl-2-[[2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is KOLYOAAGZZYXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F6N7O/c1-4-16(34)28-13-7-10(2)5-6-12(13)29-17-11(19(21,22)23)9-27-18(31-17)30-15-8-14(20(24,25)26)32-33(15)3/h4-9H,1H2,2-3H3,(H,28,34)(H2,27,29,30,31).

What are the key properties of N-[5-methyl-2-[[2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

N-[5-methyl-2-[[2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 485.39 g/mol, XLogP of 5.17, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-methyl-2-[[2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 90333548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).