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

C31H27F9N8O — CID 142751237

IUPAC1-[7-[[2-[3,5-bis(trifluoromethyl)anilino]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCc2ccc(Nc3nc(Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)ncc3-c3cnn(C4CCNCC4)c3)cc2C1)C(F)(F)F
InChIInChI=1S/C31H27F9N8O/c32-29(33,34)20-10-21(30(35,36)37)12-23(11-20)45-28-42-14-25(19-13-43-48(16-19)24-3-6-41-7-4-24)26(46-28)44-22-2-1-17-5-8-47(15-18(17)9-22)27(49)31(38,39)40/h1-2,9-14,16,24,41H,3-8,15H2,(H2,42,44,45,46)
InChIKeyVFMVCUUGAQQISJ-UHFFFAOYSA-N
MW698.59 g/mol
LogP7.24
Rot. Bonds6

About 1-[7-[[2-[3,5-bis(trifluoromethyl)anilino]-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-bis(trifluoromethyl)anilino]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone (PubChem CID 142751237) has the molecular formula C31H27F9N8O and a molecular weight of 698.59 g/mol. Its IUPAC name is 1-[7-[[2-[3,5-bis(trifluoromethyl)anilino]-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 Name1-[7-[[2-[3,5-bis(trifluoromethyl)anilino]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
PubChem CID142751237
Molecular FormulaC31H27F9N8O
Molecular Weight698.59 g/mol
Exact Mass698.22
IUPAC Name1-[7-[[2-[3,5-bis(trifluoromethyl)anilino]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCc2ccc(Nc3nc(Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)ncc3-c3cnn(C4CCNCC4)c3)cc2C1)C(F)(F)F
InChIInChI=1S/C31H27F9N8O/c32-29(33,34)20-10-21(30(35,36)37)12-23(11-20)45-28-42-14-25(19-13-43-48(16-19)24-3-6-41-7-4-24)26(46-28)44-22-2-1-17-5-8-47(15-18(17)9-22)27(49)31(38,39)40/h1-2,9-14,16,24,41H,3-8,15H2,(H2,42,44,45,46)
InChIKeyVFMVCUUGAQQISJ-UHFFFAOYSA-N
XLogP7.24
TPSA100.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.59
LogP ≤ 57.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[7-[[2-[3,5-bis(trifluoromethyl)anilino]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[[2-[3,5-bis(trifluoromethyl)anilino]-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-bis(trifluoromethyl)anilino]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone (CID 142751237) is 1-[7-[[2-[3,5-bis(trifluoromethyl)anilino]-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-bis(trifluoromethyl)anilino]-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-bis(trifluoromethyl)anilino]-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(C(F)(F)F)cc(C(F)(F)F)c4)ncc3-c3cnn(C4CCNCC4)c3)cc2C1)C(F)(F)F.
What is the InChIKey of 1-[7-[[2-[3,5-bis(trifluoromethyl)anilino]-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 VFMVCUUGAQQISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F9N8O/c32-29(33,34)20-10-21(30(35,36)37)12-23(11-20)45-28-42-14-25(19-13-43-48(16-19)24-3-6-41-7-4-24)26(46-28)44-22-2-1-17-5-8-47(15-18(17)9-22)27(49)31(38,39)40/h1-2,9-14,16,24,41H,3-8,15H2,(H2,42,44,45,46).
What are the key properties of 1-[7-[[2-[3,5-bis(trifluoromethyl)anilino]-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-bis(trifluoromethyl)anilino]-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 698.59 g/mol, XLogP of 7.24, 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-bis(trifluoromethyl)anilino]-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 142751237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).