methyl 2-[3-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-2,2-dimethylcyclobutyl]acetate

C30H31F3N6O3 — CID 24889949

IUPACmethyl 2-[3-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-2,2-dimethylcyclobutyl]acetate
SMILESCOC(=O)CC1CC(c2cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c3c(N)nn(C)c3n2)C1(C)C
InChIInChI=1S/C30H31F3N6O3/c1-29(2)18(14-24(40)42-4)13-22(29)23-15-21(25-26(34)38-39(3)27(25)37-23)16-8-10-19(11-9-16)35-28(41)36-20-7-5-6-17(12-20)30(31,32)33/h5-12,15,18,22H,13-14H2,1-4H3,(H2,34,38)(H2,35,36,41)
InChIKeyNHQFDFPPYWJMQR-UHFFFAOYSA-N
MW580.61 g/mol
LogP6.57
Rot. Bonds6

About methyl 2-[3-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-2,2-dimethylcyclobutyl]acetate

methyl 2-[3-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-2,2-dimethylcyclobutyl]acetate (PubChem CID 24889949) has the molecular formula C30H31F3N6O3 and a molecular weight of 580.61 g/mol. Its IUPAC name is methyl 2-[3-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-2,2-dimethylcyclobutyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-2,2-dimethylcyclobutyl]acetate
PubChem CID24889949
Molecular FormulaC30H31F3N6O3
Molecular Weight580.61 g/mol
Exact Mass580.24
IUPAC Namemethyl 2-[3-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-2,2-dimethylcyclobutyl]acetate
SMILESCOC(=O)CC1CC(c2cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c3c(N)nn(C)c3n2)C1(C)C
InChIInChI=1S/C30H31F3N6O3/c1-29(2)18(14-24(40)42-4)13-22(29)23-15-21(25-26(34)38-39(3)27(25)37-23)16-8-10-19(11-9-16)35-28(41)36-20-7-5-6-17(12-20)30(31,32)33/h5-12,15,18,22H,13-14H2,1-4H3,(H2,34,38)(H2,35,36,41)
InChIKeyNHQFDFPPYWJMQR-UHFFFAOYSA-N
XLogP6.57
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.61
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 2-[3-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-2,2-dimethylcyclobutyl]acetate with MolForge

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Related Compounds

acetic acid;1-[4-[3-amino-6-[(1S)-2,2-dimethylcyclobutyl]-1-methylpyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 143593578
1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N,N-di(propan-2-yl)cyclopropane-1-carboxamide
CID 24889777
1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N-ethylcyclopropane-1-carboxamide
CID 24889102
2-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N-cyclopropyl-2-methylpropanamide
CID 59592736
1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]urea
CID 162552273
1-[4-[3-amino-6-tert-butyl-1-(2-hydroxyethyl)pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 59592731
1-[4-[3-amino-6-[1-(dimethylamino)cyclopropyl]-1-methylpyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-[4-[3-amino-6-[1-(methanesulfonamido)cyclopropyl]-1-methylpyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-[4-[3-amino-1-methyl-6-[1-(methylamino)cyclopropyl]pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;N-[1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropyl]acetamide
CID 158929957
N-[4-(3-amino-6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 59463693
N-[1-[1-methyl-3-(methylideneamino)-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropyl]acetamide
CID 147745111
1-[4-(3-methyl-6-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 141335945
1-[3-amino-4-[4-[[3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoylamino]phenyl]-1-methylpyrazolo[5,4-b]pyridin-6-yl]-N-(2-hydroxyethyl)cyclopropane-1-carboxamide;1-[3-amino-1-methyl-4-[4-[[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N,N-dimethylcyclopropane-1-carboxamide;1-[3-amino-1-methyl-4-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N-methylcyclopropane-1-carboxamide;3-[1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropyl]-1,1-dimethylurea
CID 159977763
1-[4-[6-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 59592800

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-2,2-dimethylcyclobutyl]acetate?
The IUPAC name of methyl 2-[3-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-2,2-dimethylcyclobutyl]acetate (CID 24889949) is methyl 2-[3-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-2,2-dimethylcyclobutyl]acetate.
What is the SMILES notation for methyl 2-[3-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-2,2-dimethylcyclobutyl]acetate?
The canonical SMILES for methyl 2-[3-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-2,2-dimethylcyclobutyl]acetate is COC(=O)CC1CC(c2cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c3c(N)nn(C)c3n2)C1(C)C.
What is the InChIKey of methyl 2-[3-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-2,2-dimethylcyclobutyl]acetate?
The InChIKey is NHQFDFPPYWJMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N6O3/c1-29(2)18(14-24(40)42-4)13-22(29)23-15-21(25-26(34)38-39(3)27(25)37-23)16-8-10-19(11-9-16)35-28(41)36-20-7-5-6-17(12-20)30(31,32)33/h5-12,15,18,22H,13-14H2,1-4H3,(H2,34,38)(H2,35,36,41).
What are the key properties of methyl 2-[3-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-2,2-dimethylcyclobutyl]acetate?
methyl 2-[3-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-2,2-dimethylcyclobutyl]acetate has a molecular weight of 580.61 g/mol, XLogP of 6.57, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-2,2-dimethylcyclobutyl]acetate is sourced from PubChem (CID 24889949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).