[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[5-(1,2,4-triazol-4-yl)-3-pyridinyl]methanol

C24H22F3N7O — CID 170125935

IUPAC[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[5-(1,2,4-triazol-4-yl)-3-pyridinyl]methanol
SMILESCn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@@H]1CCC[C@H]2N1C(O)c1cncc(-n2cnnc2)c1
InChIInChI=1S/C24H22F3N7O/c1-32-23(13-6-18(25)21(27)19(26)7-13)17-8-15-3-2-4-20(22(17)31-32)34(15)24(35)14-5-16(10-28-9-14)33-11-29-30-12-33/h5-7,9-12,15,20,24,35H,2-4,8H2,1H3/t15-,20+,24?/m0/s1
InChIKeyZQWASCJPIBRTCU-OIBCMIKBSA-N
MW481.48 g/mol
LogP3.62
Rot. Bonds4

About [(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[5-(1,2,4-triazol-4-yl)-3-pyridinyl]methanol

[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[5-(1,2,4-triazol-4-yl)-3-pyridinyl]methanol (PubChem CID 170125935) has the molecular formula C24H22F3N7O and a molecular weight of 481.48 g/mol. Its IUPAC name is [(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[5-(1,2,4-triazol-4-yl)-3-pyridinyl]methanol.

Molecular Properties

Compound Name[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[5-(1,2,4-triazol-4-yl)-3-pyridinyl]methanol
PubChem CID170125935
Molecular FormulaC24H22F3N7O
Molecular Weight481.48 g/mol
Exact Mass481.18
IUPAC Name[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[5-(1,2,4-triazol-4-yl)-3-pyridinyl]methanol
SMILESCn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@@H]1CCC[C@H]2N1C(O)c1cncc(-n2cnnc2)c1
InChIInChI=1S/C24H22F3N7O/c1-32-23(13-6-18(25)21(27)19(26)7-13)17-8-15-3-2-4-20(22(17)31-32)34(15)24(35)14-5-16(10-28-9-14)33-11-29-30-12-33/h5-7,9-12,15,20,24,35H,2-4,8H2,1H3/t15-,20+,24?/m0/s1
InChIKeyZQWASCJPIBRTCU-OIBCMIKBSA-N
XLogP3.62
TPSA84.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze [(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[5-(1,2,4-triazol-4-yl)-3-pyridinyl]methanol with MolForge

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Related Compounds

[3-fluoro-5-(1,2,4-triazol-4-yl)phenyl]-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
CID 146454976
[3-methyl-5-(1,2,4-triazol-4-yl)phenyl]-[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
CID 146480788
2-[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-1-[4-(1,2,4-triazol-4-yl)-2-pyridinyl]ethanone
CID 165374322
(3-chloro-5-fluoro-4-pyridinyl)-[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
CID 146480270
(5-methoxy-4-methyl-3-pyridinyl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
CID 146454958
(5-methylpyrazolo[1,5-a]pyridin-3-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
CID 146480254
[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-pyrazolo[1,5-a]pyridin-5-ylmethanone
CID 146480432
(1S,8S)-4,10-dimethyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatetracyclo[6.3.1.02,6.010,12]dodeca-2,5-diene
CID 146491818
[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-([1,2,4]triazolo[4,3-a]pyridin-7-yl)methanone
CID 146454903
[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methanone
CID 146480710
[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-([1,2,4]triazolo[1,5-a]pyridin-7-yl)methanone
CID 153470505
[4-fluoro-2-(triazol-2-yl)phenyl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
CID 146480438

Frequently Asked Questions

What is the IUPAC name of [(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[5-(1,2,4-triazol-4-yl)-3-pyridinyl]methanol?
The IUPAC name of [(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[5-(1,2,4-triazol-4-yl)-3-pyridinyl]methanol (CID 170125935) is [(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[5-(1,2,4-triazol-4-yl)-3-pyridinyl]methanol.
What is the SMILES notation for [(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[5-(1,2,4-triazol-4-yl)-3-pyridinyl]methanol?
The canonical SMILES for [(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[5-(1,2,4-triazol-4-yl)-3-pyridinyl]methanol is Cn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@@H]1CCC[C@H]2N1C(O)c1cncc(-n2cnnc2)c1.
What is the InChIKey of [(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[5-(1,2,4-triazol-4-yl)-3-pyridinyl]methanol?
The InChIKey is ZQWASCJPIBRTCU-OIBCMIKBSA-N. The full InChI is InChI=1S/C24H22F3N7O/c1-32-23(13-6-18(25)21(27)19(26)7-13)17-8-15-3-2-4-20(22(17)31-32)34(15)24(35)14-5-16(10-28-9-14)33-11-29-30-12-33/h5-7,9-12,15,20,24,35H,2-4,8H2,1H3/t15-,20+,24?/m0/s1.
What are the key properties of [(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[5-(1,2,4-triazol-4-yl)-3-pyridinyl]methanol?
[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[5-(1,2,4-triazol-4-yl)-3-pyridinyl]methanol has a molecular weight of 481.48 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[5-(1,2,4-triazol-4-yl)-3-pyridinyl]methanol is sourced from PubChem (CID 170125935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).