[(1R,8S)-4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone

C23H23F3N8O — CID 171362293

IUPAC[(1R,8S)-4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone
SMILESCn1nc(C(F)(F)F)cc1-c1c2c(nn1C)[C@H]1CCC[C@@H](C2)N1C(=O)c1nn(C)c2ncccc12
InChIInChI=1S/C23H23F3N8O/c1-31-16(11-17(28-31)23(24,25)26)20-14-10-12-6-4-8-15(18(14)29-32(20)2)34(12)22(35)19-13-7-5-9-27-21(13)33(3)30-19/h5,7,9,11-12,15H,4,6,8,10H2,1-3H3/t12-,15+/m0/s1
InChIKeyCTPGVHJNWLWINI-SWLSCSKDSA-N
MW484.49 g/mol
LogP3.41
Rot. Bonds2

About [(1R,8S)-4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone

[(1R,8S)-4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone (PubChem CID 171362293) has the molecular formula C23H23F3N8O and a molecular weight of 484.49 g/mol. Its IUPAC name is [(1R,8S)-4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[(1R,8S)-4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone
PubChem CID171362293
Molecular FormulaC23H23F3N8O
Molecular Weight484.49 g/mol
Exact Mass484.19
IUPAC Name[(1R,8S)-4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone
SMILESCn1nc(C(F)(F)F)cc1-c1c2c(nn1C)[C@H]1CCC[C@@H](C2)N1C(=O)c1nn(C)c2ncccc12
InChIInChI=1S/C23H23F3N8O/c1-31-16(11-17(28-31)23(24,25)26)20-14-10-12-6-4-8-15(18(14)29-32(20)2)34(12)22(35)19-13-7-5-9-27-21(13)33(3)30-19/h5,7,9,11-12,15H,4,6,8,10H2,1-3H3/t12-,15+/m0/s1
InChIKeyCTPGVHJNWLWINI-SWLSCSKDSA-N
XLogP3.41
TPSA86.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.49
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(1R,8S)-4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,8S)-4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone?
The IUPAC name of [(1R,8S)-4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone (CID 171362293) is [(1R,8S)-4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone.
What is the SMILES notation for [(1R,8S)-4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone?
The canonical SMILES for [(1R,8S)-4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone is Cn1nc(C(F)(F)F)cc1-c1c2c(nn1C)[C@H]1CCC[C@@H](C2)N1C(=O)c1nn(C)c2ncccc12.
What is the InChIKey of [(1R,8S)-4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone?
The InChIKey is CTPGVHJNWLWINI-SWLSCSKDSA-N. The full InChI is InChI=1S/C23H23F3N8O/c1-31-16(11-17(28-31)23(24,25)26)20-14-10-12-6-4-8-15(18(14)29-32(20)2)34(12)22(35)19-13-7-5-9-27-21(13)33(3)30-19/h5,7,9,11-12,15H,4,6,8,10H2,1-3H3/t12-,15+/m0/s1.
What are the key properties of [(1R,8S)-4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone?
[(1R,8S)-4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone has a molecular weight of 484.49 g/mol, XLogP of 3.41, 2 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-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone is sourced from PubChem (CID 171362293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).