[3-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone

C25H24F5N5O — CID 146454973

IUPAC[3-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
SMILESCn1nc2c(c1-c1cc(F)cc(F)c1)C[C@H]1CCC[C@@H]2N1C(=O)c1cn(CC(F)(F)F)nc1C1CC1
InChIInChI=1S/C25H24F5N5O/c1-33-23(14-7-15(26)9-16(27)8-14)18-10-17-3-2-4-20(22(18)31-33)35(17)24(36)19-11-34(12-25(28,29)30)32-21(19)13-5-6-13/h7-9,11,13,17,20H,2-6,10,12H2,1H3/t17-,20+/m1/s1
InChIKeyXCEAPQVSARFZLX-XLIONFOSSA-N
MW505.49 g/mol
LogP5.29
Rot. Bonds4

About [3-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone

[3-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone (PubChem CID 146454973) has the molecular formula C25H24F5N5O and a molecular weight of 505.49 g/mol. Its IUPAC name is [3-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone.

Molecular Properties

Compound Name[3-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
PubChem CID146454973
Molecular FormulaC25H24F5N5O
Molecular Weight505.49 g/mol
Exact Mass505.19
IUPAC Name[3-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
SMILESCn1nc2c(c1-c1cc(F)cc(F)c1)C[C@H]1CCC[C@@H]2N1C(=O)c1cn(CC(F)(F)F)nc1C1CC1
InChIInChI=1S/C25H24F5N5O/c1-33-23(14-7-15(26)9-16(27)8-14)18-10-17-3-2-4-20(22(18)31-33)35(17)24(36)19-11-34(12-25(28,29)30)32-21(19)13-5-6-13/h7-9,11,13,17,20H,2-6,10,12H2,1H3/t17-,20+/m1/s1
InChIKeyXCEAPQVSARFZLX-XLIONFOSSA-N
XLogP5.29
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.49
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
The IUPAC name of [3-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone (CID 146454973) is [3-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone.
What is the SMILES notation for [3-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
The canonical SMILES for [3-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone is Cn1nc2c(c1-c1cc(F)cc(F)c1)C[C@H]1CCC[C@@H]2N1C(=O)c1cn(CC(F)(F)F)nc1C1CC1.
What is the InChIKey of [3-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
The InChIKey is XCEAPQVSARFZLX-XLIONFOSSA-N. The full InChI is InChI=1S/C25H24F5N5O/c1-33-23(14-7-15(26)9-16(27)8-14)18-10-17-3-2-4-20(22(18)31-33)35(17)24(36)19-11-34(12-25(28,29)30)32-21(19)13-5-6-13/h7-9,11,13,17,20H,2-6,10,12H2,1H3/t17-,20+/m1/s1.
What are the key properties of [3-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
[3-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone has a molecular weight of 505.49 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone is sourced from PubChem (CID 146454973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).