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

C29H27F5N8O — CID 142751198

About 1-[7-[[2-(3,5-difluoroanilino)-5-(1-piperidin-4-ylpyrazol-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-piperidin-4-ylpyrazol-4-yl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone (PubChem CID 142751198) has the molecular formula C29H27F5N8O and a molecular weight of 598.58 g/mol. Its IUPAC name is 1-[7-[[2-(3,5-difluoroanilino)-5-(1-piperidin-4-ylpyrazol-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-piperidin-4-ylpyrazol-4-yl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
• PubChem CID: 142751198
• Molecular Formula: C29H27F5N8O
• Molecular Weight: 598.58 g/mol
• Exact Mass: 598.22
• IUPAC Name: 1-[7-[[2-(3,5-difluoroanilino)-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
• SMILES: O=C(N1CCc2ccc(Nc3nc(Nc4cc(F)cc(F)c4)ncc3-c3cnn(C4CCNCC4)c3)cc2C1)C(F)(F)F
• InChI: InChI=1S/C29H27F5N8O/c30-20-10-21(31)12-23(11-20)39-28-36-14-25(19-13-37-42(16-19)24-3-6-35-7-4-24)26(40-28)38-22-2-1-17-5-8-41(15-18(17)9-22)27(43)29(32,33)34/h1-2,9-14,16,24,35H,3-8,15H2,(H2,36,38,39,40)
• InChIKey: COLQRVWEVUYXEE-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 100.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.58
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[7-[[2-(3,5-difluoroanilino)-5-(1-piperidin-4-ylpyrazol-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-piperidin-4-ylpyrazol-4-yl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone (CID 142751198) is 1-[7-[[2-(3,5-difluoroanilino)-5-(1-piperidin-4-ylpyrazol-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-piperidin-4-ylpyrazol-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-piperidin-4-ylpyrazol-4-yl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone is O=C(N1CCc2ccc(Nc3nc(Nc4cc(F)cc(F)c4)ncc3-c3cnn(C4CCNCC4)c3)cc2C1)C(F)(F)F.

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

The InChIKey is COLQRVWEVUYXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F5N8O/c30-20-10-21(31)12-23(11-20)39-28-36-14-25(19-13-37-42(16-19)24-3-6-35-7-4-24)26(40-28)38-22-2-1-17-5-8-41(15-18(17)9-22)27(43)29(32,33)34/h1-2,9-14,16,24,35H,3-8,15H2,(H2,36,38,39,40).

What are the key properties of 1-[7-[[2-(3,5-difluoroanilino)-5-(1-piperidin-4-ylpyrazol-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-piperidin-4-ylpyrazol-4-yl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone has a molecular weight of 598.58 g/mol, XLogP of 5.48, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[[2-(3,5-difluoroanilino)-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 142751198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).