[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(3-methoxyphenyl)methanone

C21H22F3N5O2 — CID 166034919

IUPAC[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCc3c(nn(C)c3-c3cc(C(F)(F)F)nn3C)[C@@H]2C)c1
InChIInChI=1S/C21H22F3N5O2/c1-12-18-15(8-9-29(12)20(30)13-6-5-7-14(10-13)31-4)19(28(3)26-18)16-11-17(21(22,23)24)25-27(16)2/h5-7,10-12H,8-9H2,1-4H3/t12-/m0/s1
InChIKeyFVDAYYFSQJIFFG-LBPRGKRZSA-N
MW433.43 g/mol
LogP3.61
Rot. Bonds3

About [(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(3-methoxyphenyl)methanone

[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(3-methoxyphenyl)methanone (PubChem CID 166034919) has the molecular formula C21H22F3N5O2 and a molecular weight of 433.43 g/mol. Its IUPAC name is [(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(3-methoxyphenyl)methanone
PubChem CID166034919
Molecular FormulaC21H22F3N5O2
Molecular Weight433.43 g/mol
Exact Mass433.17
IUPAC Name[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCc3c(nn(C)c3-c3cc(C(F)(F)F)nn3C)[C@@H]2C)c1
InChIInChI=1S/C21H22F3N5O2/c1-12-18-15(8-9-29(12)20(30)13-6-5-7-14(10-13)31-4)19(28(3)26-18)16-11-17(21(22,23)24)25-27(16)2/h5-7,10-12H,8-9H2,1-4H3/t12-/m0/s1
InChIKeyFVDAYYFSQJIFFG-LBPRGKRZSA-N
XLogP3.61
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(3-methoxy-2-methylphenyl)methanone
CID 156863558
[2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(1-methylindazol-3-yl)methanone
CID 166759976
[2-chloro-4-(trifluoromethoxy)phenyl]-[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
CID 156863454
[2-chloro-4-(trifluoromethoxy)phenyl]-[2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
CID 166760065
[2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(4-methyl-1,3-benzothiazol-6-yl)methanone
CID 166760081
[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(1,6-dimethylpyrazolo[4,5-b]pyridin-5-yl)methanone
CID 156863505
[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(5-methyl-1,3-benzothiazol-6-yl)methanone
CID 166034999
[(7S)-2,7-dimethyl-3-(3-propan-2-yloxyphenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone
CID 146457444
[2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone
CID 166760008
[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone
CID 156863608
[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(7-methoxy-2-methylquinolin-5-yl)methanone
CID 166034900
ethyl 2-[3-[3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]phenoxy]-4-methylbenzenesulfonate
CID 146469300

Frequently Asked Questions

What is the IUPAC name of [(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(3-methoxyphenyl)methanone (CID 166034919) is [(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2CCc3c(nn(C)c3-c3cc(C(F)(F)F)nn3C)[C@@H]2C)c1.
What is the InChIKey of [(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(3-methoxyphenyl)methanone?
The InChIKey is FVDAYYFSQJIFFG-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H22F3N5O2/c1-12-18-15(8-9-29(12)20(30)13-6-5-7-14(10-13)31-4)19(28(3)26-18)16-11-17(21(22,23)24)25-27(16)2/h5-7,10-12H,8-9H2,1-4H3/t12-/m0/s1.
What are the key properties of [(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(3-methoxyphenyl)methanone?
[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(3-methoxyphenyl)methanone has a molecular weight of 433.43 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 166034919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).