methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[3-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate

C28H31F4N5O2 — CID 126743064

IUPACmethyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[3-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCOC(=O)c1cc(N2CCC(N3CCC(C(F)(F)F)C3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C28H31F4N5O2/c1-39-27(38)22-15-23(35-13-10-20(11-14-35)36-12-9-18(16-36)28(30,31)32)24-25(17-3-2-4-17)34-37(26(24)33-22)21-7-5-19(29)6-8-21/h5-8,15,17-18,20H,2-4,9-14,16H2,1H3
InChIKeyNKYUPRUHQZYRHQ-UHFFFAOYSA-N
MW545.58 g/mol
LogP5.47
Rot. Bonds5

About methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[3-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate

methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[3-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 126743064) has the molecular formula C28H31F4N5O2 and a molecular weight of 545.58 g/mol. Its IUPAC name is methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[3-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[3-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
PubChem CID126743064
Molecular FormulaC28H31F4N5O2
Molecular Weight545.58 g/mol
Exact Mass545.24
IUPAC Namemethyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[3-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCOC(=O)c1cc(N2CCC(N3CCC(C(F)(F)F)C3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C28H31F4N5O2/c1-39-27(38)22-15-23(35-13-10-20(11-14-35)36-12-9-18(16-36)28(30,31)32)24-25(17-3-2-4-17)34-37(26(24)33-22)21-7-5-19(29)6-8-21/h5-8,15,17-18,20H,2-4,9-14,16H2,1H3
InChIKeyNKYUPRUHQZYRHQ-UHFFFAOYSA-N
XLogP5.47
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.58
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
CID 126741878
methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(4-methoxycarbonylpiperazin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
CID 126742200
methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-(4-piperazin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate;molecular hydrogen
CID 145290351
3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126742473
3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[3-(methyliminomethyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 129023881
methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[methyl(oxan-4-yl)amino]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
CID 126742570
methyl 3-cyclobutyl-4-(3,9-diazaspiro[5.5]undecan-3-yl)-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate
CID 126741626
3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126742859
methyl 4-[4-(2-cyanomorpholin-4-yl)piperidin-1-yl]-3-cyclobutyl-1-(4-methylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylate
CID 145290172
methyl 3-cyclobutyl-1-phenyl-4-piperidin-1-ylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126741500
3-cyclobutyl-1-(4-fluorophenyl)-4-(4-morpholin-4-ylpiperidin-1-yl)-N-(2,2,2-trifluoroethylsulfonyl)pyrazolo[5,4-b]pyridine-6-carboxamide
CID 126741493
3-cyclobutyl-4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126741573

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[3-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?
The IUPAC name of methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[3-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate (CID 126743064) is methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[3-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[3-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[3-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate is COC(=O)c1cc(N2CCC(N3CCC(C(F)(F)F)C3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1.
What is the InChIKey of methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[3-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?
The InChIKey is NKYUPRUHQZYRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F4N5O2/c1-39-27(38)22-15-23(35-13-10-20(11-14-35)36-12-9-18(16-36)28(30,31)32)24-25(17-3-2-4-17)34-37(26(24)33-22)21-7-5-19(29)6-8-21/h5-8,15,17-18,20H,2-4,9-14,16H2,1H3.
What are the key properties of methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[3-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?
methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[3-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 545.58 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[3-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126743064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).