[(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]pyridin-3-ylmethanone

C23H18F3N5O — CID 146480716

IUPAC[(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]pyridin-3-ylmethanone
SMILESCn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@@H]1CC[C@H]2N1C(=O)c1cnn2ccccc12
InChIInChI=1S/C23H18F3N5O/c1-29-22(12-8-16(24)20(26)17(25)9-12)14-10-13-5-6-19(21(14)28-29)31(13)23(32)15-11-27-30-7-3-2-4-18(15)30/h2-4,7-9,11,13,19H,5-6,10H2,1H3/t13-,19+/m0/s1
InChIKeyFLKMGILTBBVVHT-ORAYPTAESA-N
MW437.43 g/mol
LogP4.05
Rot. Bonds2

About [(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]pyridin-3-ylmethanone

[(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]pyridin-3-ylmethanone (PubChem CID 146480716) has the molecular formula C23H18F3N5O and a molecular weight of 437.43 g/mol. Its IUPAC name is [(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]pyridin-3-ylmethanone.

Molecular Properties

Compound Name[(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]pyridin-3-ylmethanone
PubChem CID146480716
Molecular FormulaC23H18F3N5O
Molecular Weight437.43 g/mol
Exact Mass437.15
IUPAC Name[(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]pyridin-3-ylmethanone
SMILESCn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@@H]1CC[C@H]2N1C(=O)c1cnn2ccccc12
InChIInChI=1S/C23H18F3N5O/c1-29-22(12-8-16(24)20(26)17(25)9-12)14-10-13-5-6-19(21(14)28-29)31(13)23(32)15-11-27-30-7-3-2-4-18(15)30/h2-4,7-9,11,13,19H,5-6,10H2,1H3/t13-,19+/m0/s1
InChIKeyFLKMGILTBBVVHT-ORAYPTAESA-N
XLogP4.05
TPSA55.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 54.05
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 [(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]pyridin-3-ylmethanone?
The IUPAC name of [(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]pyridin-3-ylmethanone (CID 146480716) is [(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]pyridin-3-ylmethanone.
What is the SMILES notation for [(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]pyridin-3-ylmethanone?
The canonical SMILES for [(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]pyridin-3-ylmethanone is Cn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@@H]1CC[C@H]2N1C(=O)c1cnn2ccccc12.
What is the InChIKey of [(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]pyridin-3-ylmethanone?
The InChIKey is FLKMGILTBBVVHT-ORAYPTAESA-N. The full InChI is InChI=1S/C23H18F3N5O/c1-29-22(12-8-16(24)20(26)17(25)9-12)14-10-13-5-6-19(21(14)28-29)31(13)23(32)15-11-27-30-7-3-2-4-18(15)30/h2-4,7-9,11,13,19H,5-6,10H2,1H3/t13-,19+/m0/s1.
What are the key properties of [(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]pyridin-3-ylmethanone?
[(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]pyridin-3-ylmethanone has a molecular weight of 437.43 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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]pyridin-3-ylmethanone is sourced from PubChem (CID 146480716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).