1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N,N-diethylcyclopropane-1-carboxamide

C29H30F3N7O2 — CID 24889276

IUPAC1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N,N-diethylcyclopropane-1-carboxamide
SMILESCCN(CC)C(=O)C1(c2cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c3c(N)nn(C)c3n2)CC1
InChIInChI=1S/C29H30F3N7O2/c1-4-39(5-2)26(40)28(13-14-28)22-16-21(23-24(33)37-38(3)25(23)36-22)17-9-11-19(12-10-17)34-27(41)35-20-8-6-7-18(15-20)29(30,31)32/h6-12,15-16H,4-5,13-14H2,1-3H3,(H2,33,37)(H2,34,35,41)
InChIKeyIJHWFBJRDKBRLH-UHFFFAOYSA-N
MW565.60 g/mol
LogP5.78
Rot. Bonds7

About 1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N,N-diethylcyclopropane-1-carboxamide

1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N,N-diethylcyclopropane-1-carboxamide (PubChem CID 24889276) has the molecular formula C29H30F3N7O2 and a molecular weight of 565.60 g/mol. Its IUPAC name is 1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N,N-diethylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N,N-diethylcyclopropane-1-carboxamide
PubChem CID24889276
Molecular FormulaC29H30F3N7O2
Molecular Weight565.60 g/mol
Exact Mass565.24
IUPAC Name1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N,N-diethylcyclopropane-1-carboxamide
SMILESCCN(CC)C(=O)C1(c2cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c3c(N)nn(C)c3n2)CC1
InChIInChI=1S/C29H30F3N7O2/c1-4-39(5-2)26(40)28(13-14-28)22-16-21(23-24(33)37-38(3)25(23)36-22)17-9-11-19(12-10-17)34-27(41)35-20-8-6-7-18(15-20)29(30,31)32/h6-12,15-16H,4-5,13-14H2,1-3H3,(H2,33,37)(H2,34,35,41)
InChIKeyIJHWFBJRDKBRLH-UHFFFAOYSA-N
XLogP5.78
TPSA118.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.60
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

B-Raf IN 1
CID 24884503
N-(3-((4-Amino-1-cyclopentyl-1H-pyrazolo(3,4-d)pyrimidin-3-yl)methyl)phenyl)-N'-(3-(trifluoromethyl)phenyl)urea
CID 25011744
1-{4-[4-Amino-1-(1-Methylethyl)-1h-Pyrazolo[3,4-D]pyrimidin-3-Yl]phenyl}-3-[3-(Trifluoromethyl)phenyl]urea
CID 25011745
N-(2-methoxyethyl)-N,2-dimethyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanamide
CID 66964555
CID 122419381
CID 122419381
N-[3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]phenyl]-3-(trifluoromethyl)benzamide
CID 127034964
N-benzyl-2-[2-[4-(3-fluoropropyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-N-methylacetamide
CID 134134890
3-[2-(3-fluorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(2-phenylethyl)propanamide
CID 16008453
N-[2-(3-methylphenyl)ethyl]-3-(2,4,8,10-tetramethylpyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidin-3-yl)propanamide
CID 16012252
N-(4-Fluorophenyl)-3-{3,4,6-trimethyl-1-phenyl-1H-pyrazolo[3,4-B]pyridin-5-YL}propanamide
CID 16012486
N-(2-Phenylethyl)-3-{3,4,6-trimethyl-1-phenyl-1H-pyrazolo[3,4-B]pyridin-5-YL}propanamide
CID 16012512
N-(3-Acetylphenyl)-3-{3,4,6-trimethyl-1-phenyl-1H-pyrazolo[3,4-B]pyridin-5-YL}propanamide
CID 16012514

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N,N-diethylcyclopropane-1-carboxamide?
The IUPAC name of 1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N,N-diethylcyclopropane-1-carboxamide (CID 24889276) is 1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N,N-diethylcyclopropane-1-carboxamide.
What is the SMILES notation for 1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N,N-diethylcyclopropane-1-carboxamide?
The canonical SMILES for 1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N,N-diethylcyclopropane-1-carboxamide is CCN(CC)C(=O)C1(c2cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c3c(N)nn(C)c3n2)CC1.
What is the InChIKey of 1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N,N-diethylcyclopropane-1-carboxamide?
The InChIKey is IJHWFBJRDKBRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N7O2/c1-4-39(5-2)26(40)28(13-14-28)22-16-21(23-24(33)37-38(3)25(23)36-22)17-9-11-19(12-10-17)34-27(41)35-20-8-6-7-18(15-20)29(30,31)32/h6-12,15-16H,4-5,13-14H2,1-3H3,(H2,33,37)(H2,34,35,41).
What are the key properties of 1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N,N-diethylcyclopropane-1-carboxamide?
1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N,N-diethylcyclopropane-1-carboxamide has a molecular weight of 565.60 g/mol, XLogP of 5.78, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N,N-diethylcyclopropane-1-carboxamide is sourced from PubChem (CID 24889276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).