[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(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

C25H22F3N7O — CID 159066177

IUPAC[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(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
SMILESCc1ccc(-n2nccn2)c(C(=O)N2[C@H]3CCC[C@@H]2c2nn(C)c(-c4cc(F)c(F)c(F)c4)c2C3)n1
InChIInChI=1S/C25H22F3N7O/c1-13-6-7-20(35-29-8-9-30-35)23(31-13)25(36)34-15-4-3-5-19(34)22-16(12-15)24(33(2)32-22)14-10-17(26)21(28)18(27)11-14/h6-11,15,19H,3-5,12H2,1-2H3/t15-,19+/m0/s1
InChIKeyJZBSYAWPULCYNA-HNAYVOBHSA-N
MW493.49 g/mol
LogP4.08
Rot. Bonds3

About [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(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

[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(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 (PubChem CID 159066177) has the molecular formula C25H22F3N7O and a molecular weight of 493.49 g/mol. Its IUPAC name is [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(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.

Molecular Properties

Compound Name[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(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
PubChem CID159066177
Molecular FormulaC25H22F3N7O
Molecular Weight493.49 g/mol
Exact Mass493.18
IUPAC Name[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(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
SMILESCc1ccc(-n2nccn2)c(C(=O)N2[C@H]3CCC[C@@H]2c2nn(C)c(-c4cc(F)c(F)c(F)c4)c2C3)n1
InChIInChI=1S/C25H22F3N7O/c1-13-6-7-20(35-29-8-9-30-35)23(31-13)25(36)34-15-4-3-5-19(34)22-16(12-15)24(33(2)32-22)14-10-17(26)21(28)18(27)11-14/h6-11,15,19H,3-5,12H2,1-2H3/t15-,19+/m0/s1
InChIKeyJZBSYAWPULCYNA-HNAYVOBHSA-N
XLogP4.08
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.49
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(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?
The IUPAC name of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(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 159066177) is [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(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.
What is the SMILES notation for [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(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?
The canonical SMILES for [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(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 is Cc1ccc(-n2nccn2)c(C(=O)N2[C@H]3CCC[C@@H]2c2nn(C)c(-c4cc(F)c(F)c(F)c4)c2C3)n1.
What is the InChIKey of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(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?
The InChIKey is JZBSYAWPULCYNA-HNAYVOBHSA-N. The full InChI is InChI=1S/C25H22F3N7O/c1-13-6-7-20(35-29-8-9-30-35)23(31-13)25(36)34-15-4-3-5-19(34)22-16(12-15)24(33(2)32-22)14-10-17(26)21(28)18(27)11-14/h6-11,15,19H,3-5,12H2,1-2H3/t15-,19+/m0/s1.
What are the key properties of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(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?
[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(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 has a molecular weight of 493.49 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(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 is sourced from PubChem (CID 159066177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).