(3-fluoro-5-pyrazol-1-ylphenyl)-[(1R,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone

C26H21F4N5O — CID 159467122

IUPAC(3-fluoro-5-pyrazol-1-ylphenyl)-[(1R,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
SMILESCn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@H]1CCC[C@H]2N1C(=O)c1cc(F)cc(-n2cccn2)c1
InChIInChI=1S/C26H21F4N5O/c1-33-25(14-10-20(28)23(30)21(29)11-14)19-13-17-4-2-5-22(24(19)32-33)35(17)26(36)15-8-16(27)12-18(9-15)34-7-3-6-31-34/h3,6-12,17,22H,2,4-5,13H2,1H3/t17-,22-/m1/s1
InChIKeyLVIGGIBAJSAOPT-VGOFRKELSA-N
MW495.48 g/mol
LogP5.12
Rot. Bonds3

About (3-fluoro-5-pyrazol-1-ylphenyl)-[(1R,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone

(3-fluoro-5-pyrazol-1-ylphenyl)-[(1R,8R)-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 159467122) has the molecular formula C26H21F4N5O and a molecular weight of 495.48 g/mol. Its IUPAC name is (3-fluoro-5-pyrazol-1-ylphenyl)-[(1R,8R)-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(3-fluoro-5-pyrazol-1-ylphenyl)-[(1R,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
PubChem CID159467122
Molecular FormulaC26H21F4N5O
Molecular Weight495.48 g/mol
Exact Mass495.17
IUPAC Name(3-fluoro-5-pyrazol-1-ylphenyl)-[(1R,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
SMILESCn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@H]1CCC[C@H]2N1C(=O)c1cc(F)cc(-n2cccn2)c1
InChIInChI=1S/C26H21F4N5O/c1-33-25(14-10-20(28)23(30)21(29)11-14)19-13-17-4-2-5-22(24(19)32-33)35(17)26(36)15-8-16(27)12-18(9-15)34-7-3-6-31-34/h3,6-12,17,22H,2,4-5,13H2,1H3/t17-,22-/m1/s1
InChIKeyLVIGGIBAJSAOPT-VGOFRKELSA-N
XLogP5.12
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.48
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (3-fluoro-5-pyrazol-1-ylphenyl)-[(1R,8R)-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 (3-fluoro-5-pyrazol-1-ylphenyl)-[(1R,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 159467122) is (3-fluoro-5-pyrazol-1-ylphenyl)-[(1R,8R)-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 (3-fluoro-5-pyrazol-1-ylphenyl)-[(1R,8R)-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 (3-fluoro-5-pyrazol-1-ylphenyl)-[(1R,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone is Cn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@H]1CCC[C@H]2N1C(=O)c1cc(F)cc(-n2cccn2)c1.
What is the InChIKey of (3-fluoro-5-pyrazol-1-ylphenyl)-[(1R,8R)-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 LVIGGIBAJSAOPT-VGOFRKELSA-N. The full InChI is InChI=1S/C26H21F4N5O/c1-33-25(14-10-20(28)23(30)21(29)11-14)19-13-17-4-2-5-22(24(19)32-33)35(17)26(36)15-8-16(27)12-18(9-15)34-7-3-6-31-34/h3,6-12,17,22H,2,4-5,13H2,1H3/t17-,22-/m1/s1.
What are the key properties of (3-fluoro-5-pyrazol-1-ylphenyl)-[(1R,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
(3-fluoro-5-pyrazol-1-ylphenyl)-[(1R,8R)-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 495.48 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-5-pyrazol-1-ylphenyl)-[(1R,8R)-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 159467122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).