[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,13-triazatetracyclo[6.4.1.02,6.011,13]trideca-2,5-dien-11-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone

C25H20F3N7O — CID 170125963

IUPAC[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,13-triazatetracyclo[6.4.1.02,6.011,13]trideca-2,5-dien-11-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone
SMILESCn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@@H]1CCC3(C(=O)c4ncccc4-n4nccn4)C[C@H]2N13
InChIInChI=1S/C25H20F3N7O/c1-33-23(13-9-16(26)20(28)17(27)10-13)15-11-14-4-5-25(12-19(34(14)25)21(15)32-33)24(36)22-18(3-2-6-29-22)35-30-7-8-31-35/h2-3,6-10,14,19H,4-5,11-12H2,1H3/t14-,19+,25?/m0/s1
InChIKeyVUDJZURTAAUBGN-VFMRZZMPSA-N
MW491.48 g/mol
LogP3.57
Rot. Bonds4

About [(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,13-triazatetracyclo[6.4.1.02,6.011,13]trideca-2,5-dien-11-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone

[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,13-triazatetracyclo[6.4.1.02,6.011,13]trideca-2,5-dien-11-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone (PubChem CID 170125963) has the molecular formula C25H20F3N7O and a molecular weight of 491.48 g/mol. Its IUPAC name is [(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,13-triazatetracyclo[6.4.1.02,6.011,13]trideca-2,5-dien-11-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,13-triazatetracyclo[6.4.1.02,6.011,13]trideca-2,5-dien-11-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone
PubChem CID170125963
Molecular FormulaC25H20F3N7O
Molecular Weight491.48 g/mol
Exact Mass491.17
IUPAC Name[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,13-triazatetracyclo[6.4.1.02,6.011,13]trideca-2,5-dien-11-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone
SMILESCn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@@H]1CCC3(C(=O)c4ncccc4-n4nccn4)C[C@H]2N13
InChIInChI=1S/C25H20F3N7O/c1-33-23(13-9-16(26)20(28)17(27)10-13)15-11-14-4-5-25(12-19(34(14)25)21(15)32-33)24(36)22-18(3-2-6-29-22)35-30-7-8-31-35/h2-3,6-10,14,19H,4-5,11-12H2,1H3/t14-,19+,25?/m0/s1
InChIKeyVUDJZURTAAUBGN-VFMRZZMPSA-N
XLogP3.57
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.48
LogP ≤ 53.57
H-Bond Donors ≤ 50
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)-3,4,13-triazatetracyclo[6.4.1.02,6.011,13]trideca-2,5-dien-11-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone with MolForge

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Related Compounds

[6-methyl-4-(triazol-2-yl)-2-pyridinyl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,13-triazatetracyclo[6.4.1.02,6.011,13]trideca-2,5-dien-11-yl]methanone
CID 170125971
[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone
CID 146454789
[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
[(1S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-(1,5-naphthyridin-3-yl)methanone
CID 146491688
(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
[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-quinolin-6-ylmethanone
CID 146480349
[3-methyl-2-(triazol-2-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 146480391
[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-(triazol-2-yl)-4-(trifluoromethyl)phenyl]methanone
CID 146454792
(1-methylpyrrolo[2,3-b]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 146480577
[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 146491793
[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 170121577
[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-quinoxalin-6-ylmethanone
CID 146455276

Frequently Asked Questions

What is the IUPAC name of [(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,13-triazatetracyclo[6.4.1.02,6.011,13]trideca-2,5-dien-11-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone?
The IUPAC name of [(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,13-triazatetracyclo[6.4.1.02,6.011,13]trideca-2,5-dien-11-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone (CID 170125963) is [(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,13-triazatetracyclo[6.4.1.02,6.011,13]trideca-2,5-dien-11-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone.
What is the SMILES notation for [(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,13-triazatetracyclo[6.4.1.02,6.011,13]trideca-2,5-dien-11-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone?
The canonical SMILES for [(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,13-triazatetracyclo[6.4.1.02,6.011,13]trideca-2,5-dien-11-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone is Cn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@@H]1CCC3(C(=O)c4ncccc4-n4nccn4)C[C@H]2N13.
What is the InChIKey of [(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,13-triazatetracyclo[6.4.1.02,6.011,13]trideca-2,5-dien-11-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone?
The InChIKey is VUDJZURTAAUBGN-VFMRZZMPSA-N. The full InChI is InChI=1S/C25H20F3N7O/c1-33-23(13-9-16(26)20(28)17(27)10-13)15-11-14-4-5-25(12-19(34(14)25)21(15)32-33)24(36)22-18(3-2-6-29-22)35-30-7-8-31-35/h2-3,6-10,14,19H,4-5,11-12H2,1H3/t14-,19+,25?/m0/s1.
What are the key properties of [(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,13-triazatetracyclo[6.4.1.02,6.011,13]trideca-2,5-dien-11-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone?
[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,13-triazatetracyclo[6.4.1.02,6.011,13]trideca-2,5-dien-11-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone has a molecular weight of 491.48 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 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)-3,4,13-triazatetracyclo[6.4.1.02,6.011,13]trideca-2,5-dien-11-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone is sourced from PubChem (CID 170125963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).