1-[1-ethyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxamide

C26H23F3N6O2 — CID 59592786

IUPAC1-[1-ethyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxamide
SMILESCCn1ncc2c(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)cc(C3(C(N)=O)CC3)nc21
InChIInChI=1S/C26H23F3N6O2/c1-2-35-22-20(14-31-35)19(13-21(34-22)25(10-11-25)23(30)36)15-6-8-17(9-7-15)32-24(37)33-18-5-3-4-16(12-18)26(27,28)29/h3-9,12-14H,2,10-11H2,1H3,(H2,30,36)(H2,32,33,37)
InChIKeyDIUPKPBIWYXXEP-UHFFFAOYSA-N
MW508.50 g/mol
LogP5.30
Rot. Bonds6

About 1-[1-ethyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxamide

1-[1-ethyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxamide (PubChem CID 59592786) has the molecular formula C26H23F3N6O2 and a molecular weight of 508.50 g/mol. Its IUPAC name is 1-[1-ethyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[1-ethyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxamide
PubChem CID59592786
Molecular FormulaC26H23F3N6O2
Molecular Weight508.50 g/mol
Exact Mass508.18
IUPAC Name1-[1-ethyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxamide
SMILESCCn1ncc2c(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)cc(C3(C(N)=O)CC3)nc21
InChIInChI=1S/C26H23F3N6O2/c1-2-35-22-20(14-31-35)19(13-21(34-22)25(10-11-25)23(30)36)15-6-8-17(9-7-15)32-24(37)33-18-5-3-4-16(12-18)26(27,28)29/h3-9,12-14H,2,10-11H2,1H3,(H2,30,36)(H2,32,33,37)
InChIKeyDIUPKPBIWYXXEP-UHFFFAOYSA-N
XLogP5.30
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.50
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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
1-[4-[1-(2-hydroxyethyl)-6-(morpholin-4-ylmethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 59592763
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-[4-[1-(cyanomethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 59592782
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
1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19328827
N-[1-[1-methyl-3-(methylideneamino)-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropyl]acetamide
CID 147745111
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-[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-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19449749
1-(1-methylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 47264322
1-[4-[4-(phenylcarbamoylamino)phenyl]-1H-pyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxylic acid
CID 141201305

Frequently Asked Questions

What is the IUPAC name of 1-[1-ethyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[1-ethyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxamide (CID 59592786) is 1-[1-ethyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[1-ethyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[1-ethyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxamide is CCn1ncc2c(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)cc(C3(C(N)=O)CC3)nc21.
What is the InChIKey of 1-[1-ethyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxamide?
The InChIKey is DIUPKPBIWYXXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O2/c1-2-35-22-20(14-31-35)19(13-21(34-22)25(10-11-25)23(30)36)15-6-8-17(9-7-15)32-24(37)33-18-5-3-4-16(12-18)26(27,28)29/h3-9,12-14H,2,10-11H2,1H3,(H2,30,36)(H2,32,33,37).
What are the key properties of 1-[1-ethyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxamide?
1-[1-ethyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxamide has a molecular weight of 508.50 g/mol, XLogP of 5.30, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-ethyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59592786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).