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

C27H20F9N7O — CID 142751213

About 1-[7-[[2-[3,5-bis(trifluoromethyl)anilino]-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-bis(trifluoromethyl)anilino]-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone (PubChem CID 142751213) has the molecular formula C27H20F9N7O and a molecular weight of 629.49 g/mol. Its IUPAC name is 1-[7-[[2-[3,5-bis(trifluoromethyl)anilino]-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-bis(trifluoromethyl)anilino]-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
• PubChem CID: 142751213
• Molecular Formula: C27H20F9N7O
• Molecular Weight: 629.49 g/mol
• Exact Mass: 629.16
• IUPAC Name: 1-[7-[[2-[3,5-bis(trifluoromethyl)anilino]-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
• SMILES: Cn1cc(-c2cnc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2Nc2ccc3c(c2)CN(C(=O)C(F)(F)F)CC3)cn1
• InChI: InChI=1S/C27H20F9N7O/c1-42-12-16(10-38-42)21-11-37-24(40-20-8-17(25(28,29)30)7-18(9-20)26(31,32)33)41-22(21)39-19-3-2-14-4-5-43(13-15(14)6-19)23(44)27(34,35)36/h2-3,6-12H,4-5,13H2,1H3,(H2,37,39,40,41)
• InChIKey: IGIFKKVOZTZYSP-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 87.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.49
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[7-[[2-[3,5-bis(trifluoromethyl)anilino]-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-bis(trifluoromethyl)anilino]-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone (CID 142751213) is 1-[7-[[2-[3,5-bis(trifluoromethyl)anilino]-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-bis(trifluoromethyl)anilino]-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-bis(trifluoromethyl)anilino]-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone is Cn1cc(-c2cnc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2Nc2ccc3c(c2)CN(C(=O)C(F)(F)F)CC3)cn1.

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

The InChIKey is IGIFKKVOZTZYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F9N7O/c1-42-12-16(10-38-42)21-11-37-24(40-20-8-17(25(28,29)30)7-18(9-20)26(31,32)33)41-22(21)39-19-3-2-14-4-5-43(13-15(14)6-19)23(44)27(34,35)36/h2-3,6-12H,4-5,13H2,1H3,(H2,37,39,40,41).

What are the key properties of 1-[7-[[2-[3,5-bis(trifluoromethyl)anilino]-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-bis(trifluoromethyl)anilino]-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 629.49 g/mol, XLogP of 6.85, 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-bis(trifluoromethyl)anilino]-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 142751213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).