1-[7-[[2-(3,5-difluoroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone

C25H20F5N7O — CID 142751243

About 1-[7-[[2-(3,5-difluoroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone

1-[7-[[2-(3,5-difluoroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone (PubChem CID 142751243) has the molecular formula C25H20F5N7O and a molecular weight of 529.47 g/mol. Its IUPAC name is 1-[7-[[2-(3,5-difluoroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone.

Molecular Properties

• Compound Name: 1-[7-[[2-(3,5-difluoroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
• PubChem CID: 142751243
• Molecular Formula: C25H20F5N7O
• Molecular Weight: 529.47 g/mol
• Exact Mass: 529.16
• IUPAC Name: 1-[7-[[2-(3,5-difluoroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
• SMILES: Cn1cc(-c2cnc(Nc3cc(F)cc(F)c3)nc2Nc2ccc3c(c2)CN(C(=O)C(F)(F)F)CC3)cn1
• InChI: InChI=1S/C25H20F5N7O/c1-36-12-16(10-32-36)21-11-31-24(34-20-8-17(26)7-18(27)9-20)35-22(21)33-19-3-2-14-4-5-37(13-15(14)6-19)23(38)25(28,29)30/h2-3,6-12H,4-5,13H2,1H3,(H2,31,33,34,35)
• InChIKey: XMZOHULIEPXEFI-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 87.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.47
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[7-[[2-(3,5-difluoroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?

The IUPAC name of 1-[7-[[2-(3,5-difluoroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone (CID 142751243) is 1-[7-[[2-(3,5-difluoroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone.

What is the SMILES notation for 1-[7-[[2-(3,5-difluoroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?

The canonical SMILES for 1-[7-[[2-(3,5-difluoroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone is Cn1cc(-c2cnc(Nc3cc(F)cc(F)c3)nc2Nc2ccc3c(c2)CN(C(=O)C(F)(F)F)CC3)cn1.

What is the InChIKey of 1-[7-[[2-(3,5-difluoroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?

The InChIKey is XMZOHULIEPXEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F5N7O/c1-36-12-16(10-32-36)21-11-31-24(34-20-8-17(26)7-18(27)9-20)35-22(21)33-19-3-2-14-4-5-37(13-15(14)6-19)23(38)25(28,29)30/h2-3,6-12H,4-5,13H2,1H3,(H2,31,33,34,35).

What are the key properties of 1-[7-[[2-(3,5-difluoroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?

1-[7-[[2-(3,5-difluoroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone has a molecular weight of 529.47 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[[2-(3,5-difluoroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 142751243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).