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

C23H22F5N5O — CID 146454823

IUPAC[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
SMILESCCn1nc(C(=O)N2[C@@H]3CCC[C@H]2c2nn(C)c(-c4cc(F)cc(F)c4)c2C3)cc1C(F)(F)F
InChIInChI=1S/C23H22F5N5O/c1-3-32-19(23(26,27)28)11-17(29-32)22(34)33-15-5-4-6-18(33)20-16(10-15)21(31(2)30-20)12-7-13(24)9-14(25)8-12/h7-9,11,15,18H,3-6,10H2,1-2H3/t15-,18+/m1/s1
InChIKeyJJCVDVSZKLITPX-QAPCUYQASA-N
MW479.45 g/mol
LogP4.89
Rot. Bonds3

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

[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methanone (PubChem CID 146454823) has the molecular formula C23H22F5N5O and a molecular weight of 479.45 g/mol. Its IUPAC name is [(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
PubChem CID146454823
Molecular FormulaC23H22F5N5O
Molecular Weight479.45 g/mol
Exact Mass479.17
IUPAC Name[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
SMILESCCn1nc(C(=O)N2[C@@H]3CCC[C@H]2c2nn(C)c(-c4cc(F)cc(F)c4)c2C3)cc1C(F)(F)F
InChIInChI=1S/C23H22F5N5O/c1-3-32-19(23(26,27)28)11-17(29-32)22(34)33-15-5-4-6-18(33)20-16(10-15)21(31(2)30-20)12-7-13(24)9-14(25)8-12/h7-9,11,15,18H,3-6,10H2,1-2H3/t15-,18+/m1/s1
InChIKeyJJCVDVSZKLITPX-QAPCUYQASA-N
XLogP4.89
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.45
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methanone?
The IUPAC name of [(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methanone (CID 146454823) is [(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methanone.
What is the SMILES notation for [(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methanone?
The canonical SMILES for [(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methanone is CCn1nc(C(=O)N2[C@@H]3CCC[C@H]2c2nn(C)c(-c4cc(F)cc(F)c4)c2C3)cc1C(F)(F)F.
What is the InChIKey of [(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methanone?
The InChIKey is JJCVDVSZKLITPX-QAPCUYQASA-N. The full InChI is InChI=1S/C23H22F5N5O/c1-3-32-19(23(26,27)28)11-17(29-32)22(34)33-15-5-4-6-18(33)20-16(10-15)21(31(2)30-20)12-7-13(24)9-14(25)8-12/h7-9,11,15,18H,3-6,10H2,1-2H3/t15-,18+/m1/s1.
What are the key properties of [(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methanone?
[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methanone has a molecular weight of 479.45 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 146454823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).