3-[5-[4-(cyclopropylmethoxy)piperidin-1-yl]-3-methylpyrazolo[3,4-c]pyridin-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol

C23H23F5N4O2 — CID 163233871

IUPAC3-[5-[4-(cyclopropylmethoxy)piperidin-1-yl]-3-methylpyrazolo[3,4-c]pyridin-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol
SMILESCc1nn(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2cnc(N3CCC(OCC4CC4)CC3)cc12
InChIInChI=1S/C23H23F5N4O2/c1-12-15-8-19(31-6-4-14(5-7-31)34-11-13-2-3-13)29-10-18(15)32(30-12)17-9-16(23(26,27)28)20(24)22(33)21(17)25/h8-10,13-14,33H,2-7,11H2,1H3
InChIKeyCDTDKQOFRGZCAK-UHFFFAOYSA-N
MW482.45 g/mol
LogP5.13
Rot. Bonds5

About 3-[5-[4-(cyclopropylmethoxy)piperidin-1-yl]-3-methylpyrazolo[3,4-c]pyridin-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol

3-[5-[4-(cyclopropylmethoxy)piperidin-1-yl]-3-methylpyrazolo[3,4-c]pyridin-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol (PubChem CID 163233871) has the molecular formula C23H23F5N4O2 and a molecular weight of 482.45 g/mol. Its IUPAC name is 3-[5-[4-(cyclopropylmethoxy)piperidin-1-yl]-3-methylpyrazolo[3,4-c]pyridin-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name3-[5-[4-(cyclopropylmethoxy)piperidin-1-yl]-3-methylpyrazolo[3,4-c]pyridin-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol
PubChem CID163233871
Molecular FormulaC23H23F5N4O2
Molecular Weight482.45 g/mol
Exact Mass482.17
IUPAC Name3-[5-[4-(cyclopropylmethoxy)piperidin-1-yl]-3-methylpyrazolo[3,4-c]pyridin-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol
SMILESCc1nn(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2cnc(N3CCC(OCC4CC4)CC3)cc12
InChIInChI=1S/C23H23F5N4O2/c1-12-15-8-19(31-6-4-14(5-7-31)34-11-13-2-3-13)29-10-18(15)32(30-12)17-9-16(23(26,27)28)20(24)22(33)21(17)25/h8-10,13-14,33H,2-7,11H2,1H3
InChIKeyCDTDKQOFRGZCAK-UHFFFAOYSA-N
XLogP5.13
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.45
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-Fluoro-5-(5-(2-methyl-4-(methylsulfonyl)piperazin-1-yl)-2H-pyrazolo[3,4-c]pyridine-2-yl)-3-(trifluoromethyl)phenol
CID 163233830
2-Fluoro-3-(5-(4-(methylsulfony])piperazin-1-yl)-2H-pyrazolo[3,4-c]pyridine-2-yl)-6-(trifluoromethyl)phenol
CID 163233831
3-(5-(Ethyl(tetrahydro-2H-pyran-4-yl)amino)-3-methyl-1H-pyrazolo[3,4-c]65yridine-1-yl)-2,6-difluoro-5-(trifluoromethyl)phenol
CID 163233833
2,6-Difluoro-3-(5-(4-methoxypiperidin-1-yl)-3-methyl-1H-pyrazolo[3,4-c]64yridine-1-yl)-5-(trifluoromethyl)phenol
CID 163233839
(S)-2-Fluoro-5-(5-(3-methylmorpholino)-1H-pyrazolo[3,4-c]pyridin-1-yl)-3-(trifluoromethyl)phenol
CID 163233856
2-Fluoro-3-hydroxy-5-(3-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-yl)-1H-pyrazolo[3,4-c]pyridin-1-yl)benzamide
CID 163233860
2,6-Difluoro-3-(4-fluoro-3-methyl-5-(methyl(tetrahydro-2H-pyran-4-yl)amino)-1H-pyrazolo[3,4-c]pyridin-1-yl)-5-(trifluoromethyl)phenol
CID 163233864
5-(5-(3,3-Dimethylmorpholino)-1H-pyrazolo[3,4-c]pyridine-1-yl)-2-fluoro-3-(trifluoromethyl)phenol
CID 163233876
2-Fluoro-5-(5-(4-(methylsulfonyl)piperazin-1-yl)-1H-pyrazolo[4,3-d]pyrimidin-1-yl)-3-(trifluoromethyl)phenol
CID 163233885
2,6-Difluoro-3-(3-methyl-5-(2,2,6,6-tetramethylmorpholino)-1H-pyrazolo[4,3-d]pyrimidin-1-yl)-5-(trifluoromethyl)phenol
CID 163233945
2,6-Difluoro-3-(3-methyl-5-(pentyloxy)-1H-pyrazolo[4,3-d]pyrimidin-1-yl)-5-(trifluoromethyl)phenol
CID 163233953
2,6-Difluoro-3-(3-methyl-5-(7-(methylsulfonyl)-4,7-diazaspiro[2.5]octan-4-yl) 1H-pyrazolo[4,3-d]pyrimidin-1-yl)-5-(trifluoromethyl)phenol
CID 163233966

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(cyclopropylmethoxy)piperidin-1-yl]-3-methylpyrazolo[3,4-c]pyridin-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol?
The IUPAC name of 3-[5-[4-(cyclopropylmethoxy)piperidin-1-yl]-3-methylpyrazolo[3,4-c]pyridin-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol (CID 163233871) is 3-[5-[4-(cyclopropylmethoxy)piperidin-1-yl]-3-methylpyrazolo[3,4-c]pyridin-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol.
What is the SMILES notation for 3-[5-[4-(cyclopropylmethoxy)piperidin-1-yl]-3-methylpyrazolo[3,4-c]pyridin-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol?
The canonical SMILES for 3-[5-[4-(cyclopropylmethoxy)piperidin-1-yl]-3-methylpyrazolo[3,4-c]pyridin-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol is Cc1nn(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2cnc(N3CCC(OCC4CC4)CC3)cc12.
What is the InChIKey of 3-[5-[4-(cyclopropylmethoxy)piperidin-1-yl]-3-methylpyrazolo[3,4-c]pyridin-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol?
The InChIKey is CDTDKQOFRGZCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F5N4O2/c1-12-15-8-19(31-6-4-14(5-7-31)34-11-13-2-3-13)29-10-18(15)32(30-12)17-9-16(23(26,27)28)20(24)22(33)21(17)25/h8-10,13-14,33H,2-7,11H2,1H3.
What are the key properties of 3-[5-[4-(cyclopropylmethoxy)piperidin-1-yl]-3-methylpyrazolo[3,4-c]pyridin-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol?
3-[5-[4-(cyclopropylmethoxy)piperidin-1-yl]-3-methylpyrazolo[3,4-c]pyridin-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol has a molecular weight of 482.45 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(cyclopropylmethoxy)piperidin-1-yl]-3-methylpyrazolo[3,4-c]pyridin-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol is sourced from PubChem (CID 163233871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).