1-[1-[6-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanol

C25H25F4N7O — CID 134439832

About 1-[1-[6-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanol

1-[1-[6-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanol (PubChem CID 134439832) has the molecular formula C25H25F4N7O and a molecular weight of 515.52 g/mol. Its IUPAC name is 1-[1-[6-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanol.

Molecular Properties

• Compound Name: 1-[1-[6-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanol
• PubChem CID: 134439832
• Molecular Formula: C25H25F4N7O
• Molecular Weight: 515.52 g/mol
• Exact Mass: 515.21
• IUPAC Name: 1-[1-[6-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanol
• SMILES: Cc1nn(-c2cc(Nc3c(C)c(-c4ccc(F)cc4)nn3CC3CC3)ncn2)c(C)c1C(O)C(F)(F)F
• InChI: InChI=1S/C25H25F4N7O/c1-13-22(17-6-8-18(26)9-7-17)34-35(11-16-4-5-16)24(13)32-19-10-20(31-12-30-19)36-15(3)21(14(2)33-36)23(37)25(27,28)29/h6-10,12,16,23,37H,4-5,11H2,1-3H3,(H,30,31,32)
• InChIKey: CLCNMWIOWWPXQX-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 93.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.52
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[1-[6-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanol?

The IUPAC name of 1-[1-[6-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanol (CID 134439832) is 1-[1-[6-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanol.

What is the SMILES notation for 1-[1-[6-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanol?

The canonical SMILES for 1-[1-[6-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanol is Cc1nn(-c2cc(Nc3c(C)c(-c4ccc(F)cc4)nn3CC3CC3)ncn2)c(C)c1C(O)C(F)(F)F.

What is the InChIKey of 1-[1-[6-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanol?

The InChIKey is CLCNMWIOWWPXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N7O/c1-13-22(17-6-8-18(26)9-7-17)34-35(11-16-4-5-16)24(13)32-19-10-20(31-12-30-19)36-15(3)21(14(2)33-36)23(37)25(27,28)29/h6-10,12,16,23,37H,4-5,11H2,1-3H3,(H,30,31,32).

What are the key properties of 1-[1-[6-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanol?

1-[1-[6-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanol has a molecular weight of 515.52 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[6-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 134439832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).