4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one

C22H25F3N10O2 — CID 146047307

IUPAC4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCOc1c(NC2CC(Nc3cccc(C(F)(F)F)n3)NC3NN(C)C(=O)C23)cccc1-c1nnn(C)n1
InChIInChI=1S/C22H25F3N10O2/c1-34-21(36)17-13(26-12-7-4-6-11(18(12)37-3)19-30-33-35(2)32-19)10-16(29-20(17)31-34)28-15-9-5-8-14(27-15)22(23,24)25/h4-9,13,16-17,20,26,29,31H,10H2,1-3H3,(H,27,28)
InChIKeyPHCKEXIGIDCWCM-UHFFFAOYSA-N
MW518.50 g/mol
LogP1.43
Rot. Bonds6

About 4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one

4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 146047307) has the molecular formula C22H25F3N10O2 and a molecular weight of 518.50 g/mol. Its IUPAC name is 4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID146047307
Molecular FormulaC22H25F3N10O2
Molecular Weight518.50 g/mol
Exact Mass518.21
IUPAC Name4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCOc1c(NC2CC(Nc3cccc(C(F)(F)F)n3)NC3NN(C)C(=O)C23)cccc1-c1nnn(C)n1
InChIInChI=1S/C22H25F3N10O2/c1-34-21(36)17-13(26-12-7-4-6-11(18(12)37-3)19-30-33-35(2)32-19)10-16(29-20(17)31-34)28-15-9-5-8-14(27-15)22(23,24)25/h4-9,13,16-17,20,26,29,31H,10H2,1-3H3,(H,27,28)
InChIKeyPHCKEXIGIDCWCM-UHFFFAOYSA-N
XLogP1.43
TPSA134.15 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.50
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (CID 146047307) is 4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one is COc1c(NC2CC(Nc3cccc(C(F)(F)F)n3)NC3NN(C)C(=O)C23)cccc1-c1nnn(C)n1.
What is the InChIKey of 4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is PHCKEXIGIDCWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N10O2/c1-34-21(36)17-13(26-12-7-4-6-11(18(12)37-3)19-30-33-35(2)32-19)10-16(29-20(17)31-34)28-15-9-5-8-14(27-15)22(23,24)25/h4-9,13,16-17,20,26,29,31H,10H2,1-3H3,(H,27,28).
What are the key properties of 4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 518.50 g/mol, XLogP of 1.43, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 146047307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).