[(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-pyrazol-1-yl-3-pyridinyl)methanone

C25H21F3N6O — CID 157233272

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-pyrazol-1-yl-3-pyridinyl)methanone
SMILESCn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@@H]1CCC[C@H]2N1C(=O)c1cncc(-n2cccn2)c1
InChIInChI=1S/C25H21F3N6O/c1-32-24(14-9-19(26)22(28)20(27)10-14)18-11-16-4-2-5-21(23(18)31-32)34(16)25(35)15-8-17(13-29-12-15)33-7-3-6-30-33/h3,6-10,12-13,16,21H,2,4-5,11H2,1H3/t16-,21+/m0/s1
InChIKeyAUIQQRPQYBVUAW-HRAATJIYSA-N
MW478.48 g/mol
LogP4.38
Rot. Bonds3

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-pyrazol-1-yl-3-pyridinyl)methanone

[(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-pyrazol-1-yl-3-pyridinyl)methanone (PubChem CID 157233272) has the molecular formula C25H21F3N6O and a molecular weight of 478.48 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-pyrazol-1-yl-3-pyridinyl)methanone.

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-pyrazol-1-yl-3-pyridinyl)methanone
PubChem CID157233272
Molecular FormulaC25H21F3N6O
Molecular Weight478.48 g/mol
Exact Mass478.17
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-pyrazol-1-yl-3-pyridinyl)methanone
SMILESCn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@@H]1CCC[C@H]2N1C(=O)c1cncc(-n2cccn2)c1
InChIInChI=1S/C25H21F3N6O/c1-32-24(14-9-19(26)22(28)20(27)10-14)18-11-16-4-2-5-21(23(18)31-32)34(16)25(35)15-8-17(13-29-12-15)33-7-3-6-30-33/h3,6-10,12-13,16,21H,2,4-5,11H2,1H3/t16-,21+/m0/s1
InChIKeyAUIQQRPQYBVUAW-HRAATJIYSA-N
XLogP4.38
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [(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-pyrazol-1-yl-3-pyridinyl)methanone?
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-pyrazol-1-yl-3-pyridinyl)methanone (CID 157233272) 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-pyrazol-1-yl-3-pyridinyl)methanone.
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-pyrazol-1-yl-3-pyridinyl)methanone?
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-pyrazol-1-yl-3-pyridinyl)methanone is Cn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@@H]1CCC[C@H]2N1C(=O)c1cncc(-n2cccn2)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-pyrazol-1-yl-3-pyridinyl)methanone?
The InChIKey is AUIQQRPQYBVUAW-HRAATJIYSA-N. The full InChI is InChI=1S/C25H21F3N6O/c1-32-24(14-9-19(26)22(28)20(27)10-14)18-11-16-4-2-5-21(23(18)31-32)34(16)25(35)15-8-17(13-29-12-15)33-7-3-6-30-33/h3,6-10,12-13,16,21H,2,4-5,11H2,1H3/t16-,21+/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-pyrazol-1-yl-3-pyridinyl)methanone?
[(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-pyrazol-1-yl-3-pyridinyl)methanone has a molecular weight of 478.48 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 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-pyrazol-1-yl-3-pyridinyl)methanone is sourced from PubChem (CID 157233272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).