methyl 2-amino-1-(2-methylpropyl)-5-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]cyclohexane-1-carboxylate

C24H28F3N5O2 — CID 123748283

IUPACmethyl 2-amino-1-(2-methylpropyl)-5-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(CC(C)C)CC(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CCC1N
InChIInChI=1S/C24H28F3N5O2/c1-13(2)11-23(22(33)34-3)12-14(6-9-18(23)28)17-8-7-16(24(25,26)27)20(30-17)19-15-5-4-10-29-21(15)32-31-19/h4-5,7-8,10,13-14,18H,6,9,11-12,28H2,1-3H3,(H,29,31,32)
InChIKeyIGBKRARJQLGNGY-UHFFFAOYSA-N
MW475.52 g/mol
LogP4.84
Rot. Bonds5

About methyl 2-amino-1-(2-methylpropyl)-5-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]cyclohexane-1-carboxylate

methyl 2-amino-1-(2-methylpropyl)-5-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]cyclohexane-1-carboxylate (PubChem CID 123748283) has the molecular formula C24H28F3N5O2 and a molecular weight of 475.52 g/mol. Its IUPAC name is methyl 2-amino-1-(2-methylpropyl)-5-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-1-(2-methylpropyl)-5-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]cyclohexane-1-carboxylate
PubChem CID123748283
Molecular FormulaC24H28F3N5O2
Molecular Weight475.52 g/mol
Exact Mass475.22
IUPAC Namemethyl 2-amino-1-(2-methylpropyl)-5-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(CC(C)C)CC(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CCC1N
InChIInChI=1S/C24H28F3N5O2/c1-13(2)11-23(22(33)34-3)12-14(6-9-18(23)28)17-8-7-16(24(25,26)27)20(30-17)19-15-5-4-10-29-21(15)32-31-19/h4-5,7-8,10,13-14,18H,6,9,11-12,28H2,1-3H3,(H,29,31,32)
InChIKeyIGBKRARJQLGNGY-UHFFFAOYSA-N
XLogP4.84
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-amino-1-(2-methylpropyl)-5-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

(2~{S},3~{S})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 57385622
(2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid;hydrochloride
CID 155565416
Ethyl 4-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexane-1-carboxylate
CID 168220116
(1R,2S,4R,5S,6S,7S)-7-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylic acid
CID 130298863
Onradivir
CID 138746841
8-[3-(5-Fluoro-6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazol-1-yl]-2-oxaspiro[4.5]decan-1-one
CID 25166804
methyl (3R,5R)-1-[4-methyl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylate
CID 46928775
methyl (2S,3S)-3-[[5-fluoro-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 57384612
methyl (2R,3R)-3-[[5-fluoro-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 57384866
(2R,3R)-3-[[5-fluoro-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 57384867
(2S,3S)-3-[[5-fluoro-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 57384868
cis-(1S,2S)-2-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid
CID 57384870

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-1-(2-methylpropyl)-5-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 2-amino-1-(2-methylpropyl)-5-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]cyclohexane-1-carboxylate (CID 123748283) is methyl 2-amino-1-(2-methylpropyl)-5-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2-amino-1-(2-methylpropyl)-5-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 2-amino-1-(2-methylpropyl)-5-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]cyclohexane-1-carboxylate is COC(=O)C1(CC(C)C)CC(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CCC1N.
What is the InChIKey of methyl 2-amino-1-(2-methylpropyl)-5-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]cyclohexane-1-carboxylate?
The InChIKey is IGBKRARJQLGNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O2/c1-13(2)11-23(22(33)34-3)12-14(6-9-18(23)28)17-8-7-16(24(25,26)27)20(30-17)19-15-5-4-10-29-21(15)32-31-19/h4-5,7-8,10,13-14,18H,6,9,11-12,28H2,1-3H3,(H,29,31,32).
What are the key properties of methyl 2-amino-1-(2-methylpropyl)-5-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]cyclohexane-1-carboxylate?
methyl 2-amino-1-(2-methylpropyl)-5-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]cyclohexane-1-carboxylate has a molecular weight of 475.52 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-1-(2-methylpropyl)-5-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 123748283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).