tert-butyl 3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;methane;hydrochloride

C34H41ClF6N6O2 — CID 160673152

IUPACtert-butyl 3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;methane;hydrochloride
SMILESC.CC(C)(C)OC(=O)N1CCc2c(C(F)F)nn(Cc3ccc(F)cc3)c2C1.Cl.Fc1ccc(Cn2nc(C(F)F)c3c2CNCC3)cc1
InChIInChI=1S/C19H22F3N3O2.C14H14F3N3.CH4.ClH/c1-19(2,3)27-18(26)24-9-8-14-15(11-24)25(23-16(14)17(21)22)10-12-4-6-13(20)7-5-12;15-10-3-1-9(2-4-10)8-20-12-7-18-6-5-11(12)13(19-20)14(16)17;;/h4-7,17H,8-11H2,1-3H3;1-4,14,18H,5-8H2;1H4;1H
InChIKeyLCRUBNBMYLDBTK-UHFFFAOYSA-N
MW715.18 g/mol
LogP8.01
Rot. Bonds6

About tert-butyl 3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;methane;hydrochloride

tert-butyl 3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;methane;hydrochloride (PubChem CID 160673152) has the molecular formula C34H41ClF6N6O2 and a molecular weight of 715.18 g/mol. Its IUPAC name is tert-butyl 3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;methane;hydrochloride.

Molecular Properties

Compound Nametert-butyl 3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;methane;hydrochloride
PubChem CID160673152
Molecular FormulaC34H41ClF6N6O2
Molecular Weight715.18 g/mol
Exact Mass714.29
IUPAC Nametert-butyl 3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;methane;hydrochloride
SMILESC.CC(C)(C)OC(=O)N1CCc2c(C(F)F)nn(Cc3ccc(F)cc3)c2C1.Cl.Fc1ccc(Cn2nc(C(F)F)c3c2CNCC3)cc1
InChIInChI=1S/C19H22F3N3O2.C14H14F3N3.CH4.ClH/c1-19(2,3)27-18(26)24-9-8-14-15(11-24)25(23-16(14)17(21)22)10-12-4-6-13(20)7-5-12;15-10-3-1-9(2-4-10)8-20-12-7-18-6-5-11(12)13(19-20)14(16)17;;/h4-7,17H,8-11H2,1-3H3;1-4,14,18H,5-8H2;1H4;1H
InChIKeyLCRUBNBMYLDBTK-UHFFFAOYSA-N
XLogP8.01
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.18
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;methane;hydrochloride with MolForge

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Related Compounds

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CID 86603009
tert-butyl N-[[1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-4-yl]methyl]carbamate
CID 90912773
tert-butyl N-[(3R)-1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]pyrrolidin-3-yl]carbamate
CID 91098574
tert-butyl 3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
CID 118561372
tert-butyl 1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
CID 118561410
1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone;hydrochloride
CID 118561428
[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-pyrrolidin-3-ylmethanone;hydrochloride
CID 118561574
tert-butyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 118561584
tert-butyl 1-[1-(4-fluorophenyl)ethyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
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tert-butyl 1-[(4-methylphenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
CID 118570106
tert-butyl 3-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
CID 118570107
tert-butyl 1-[(3-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
CID 118570111

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;methane;hydrochloride?
The IUPAC name of tert-butyl 3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;methane;hydrochloride (CID 160673152) is tert-butyl 3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;methane;hydrochloride.
What is the SMILES notation for tert-butyl 3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;methane;hydrochloride?
The canonical SMILES for tert-butyl 3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;methane;hydrochloride is C.CC(C)(C)OC(=O)N1CCc2c(C(F)F)nn(Cc3ccc(F)cc3)c2C1.Cl.Fc1ccc(Cn2nc(C(F)F)c3c2CNCC3)cc1.
What is the InChIKey of tert-butyl 3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;methane;hydrochloride?
The InChIKey is LCRUBNBMYLDBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O2.C14H14F3N3.CH4.ClH/c1-19(2,3)27-18(26)24-9-8-14-15(11-24)25(23-16(14)17(21)22)10-12-4-6-13(20)7-5-12;15-10-3-1-9(2-4-10)8-20-12-7-18-6-5-11(12)13(19-20)14(16)17;;/h4-7,17H,8-11H2,1-3H3;1-4,14,18H,5-8H2;1H4;1H.
What are the key properties of tert-butyl 3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;methane;hydrochloride?
tert-butyl 3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;methane;hydrochloride has a molecular weight of 715.18 g/mol, XLogP of 8.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;methane;hydrochloride is sourced from PubChem (CID 160673152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).