(4-methoxy-5-pyrazol-1-yl-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

C26H23F3N6O2 — CID 146455052

IUPAC(4-methoxy-5-pyrazol-1-yl-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
SMILESCOc1c(C(=O)N2[C@@H]3CCC[C@H]2c2nn(C)c(-c4cc(F)c(F)c(F)c4)c2C3)cncc1-n1cccn1
InChIInChI=1S/C26H23F3N6O2/c1-33-24(14-9-18(27)22(29)19(28)10-14)16-11-15-5-3-6-20(23(16)32-33)35(15)26(36)17-12-30-13-21(25(17)37-2)34-8-4-7-31-34/h4,7-10,12-13,15,20H,3,5-6,11H2,1-2H3/t15-,20+/m1/s1
InChIKeyIYMMEIPWFRVFNU-QRWLVFNGSA-N
MW508.50 g/mol
LogP4.39
Rot. Bonds4

About (4-methoxy-5-pyrazol-1-yl-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

(4-methoxy-5-pyrazol-1-yl-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 (PubChem CID 146455052) has the molecular formula C26H23F3N6O2 and a molecular weight of 508.50 g/mol. Its IUPAC name is (4-methoxy-5-pyrazol-1-yl-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.

Molecular Properties

Compound Name(4-methoxy-5-pyrazol-1-yl-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
PubChem CID146455052
Molecular FormulaC26H23F3N6O2
Molecular Weight508.50 g/mol
Exact Mass508.18
IUPAC Name(4-methoxy-5-pyrazol-1-yl-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
SMILESCOc1c(C(=O)N2[C@@H]3CCC[C@H]2c2nn(C)c(-c4cc(F)c(F)c(F)c4)c2C3)cncc1-n1cccn1
InChIInChI=1S/C26H23F3N6O2/c1-33-24(14-9-18(27)22(29)19(28)10-14)16-11-15-5-3-6-20(23(16)32-33)35(15)26(36)17-12-30-13-21(25(17)37-2)34-8-4-7-31-34/h4,7-10,12-13,15,20H,3,5-6,11H2,1-2H3/t15-,20+/m1/s1
InChIKeyIYMMEIPWFRVFNU-QRWLVFNGSA-N
XLogP4.39
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.50
LogP ≤ 54.39
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 (4-methoxy-5-pyrazol-1-yl-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?
The IUPAC name of (4-methoxy-5-pyrazol-1-yl-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 146455052) is (4-methoxy-5-pyrazol-1-yl-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.
What is the SMILES notation for (4-methoxy-5-pyrazol-1-yl-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?
The canonical SMILES for (4-methoxy-5-pyrazol-1-yl-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 is COc1c(C(=O)N2[C@@H]3CCC[C@H]2c2nn(C)c(-c4cc(F)c(F)c(F)c4)c2C3)cncc1-n1cccn1.
What is the InChIKey of (4-methoxy-5-pyrazol-1-yl-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?
The InChIKey is IYMMEIPWFRVFNU-QRWLVFNGSA-N. The full InChI is InChI=1S/C26H23F3N6O2/c1-33-24(14-9-18(27)22(29)19(28)10-14)16-11-15-5-3-6-20(23(16)32-33)35(15)26(36)17-12-30-13-21(25(17)37-2)34-8-4-7-31-34/h4,7-10,12-13,15,20H,3,5-6,11H2,1-2H3/t15-,20+/m1/s1.
What are the key properties of (4-methoxy-5-pyrazol-1-yl-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?
(4-methoxy-5-pyrazol-1-yl-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 has a molecular weight of 508.50 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-5-pyrazol-1-yl-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 is sourced from PubChem (CID 146455052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).