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

C27H24F3N5O3 — CID 24797379

IUPACethyl 1-[1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c3cnn(C)c3n2)CC1
InChIInChI=1S/C27H24F3N5O3/c1-3-38-24(36)26(11-12-26)22-14-20(21-15-31-35(2)23(21)34-22)16-7-9-18(10-8-16)32-25(37)33-19-6-4-5-17(13-19)27(28,29)30/h4-10,13-15H,3,11-12H2,1-2H3,(H2,32,33,37)
InChIKeyNGYKJTXBWGHOIZ-UHFFFAOYSA-N
MW523.52 g/mol
LogP5.89
Rot. Bonds6

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

ethyl 1-[1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxylate (PubChem CID 24797379) has the molecular formula C27H24F3N5O3 and a molecular weight of 523.52 g/mol. Its IUPAC name is ethyl 1-[1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxylate
PubChem CID24797379
Molecular FormulaC27H24F3N5O3
Molecular Weight523.52 g/mol
Exact Mass523.18
IUPAC Nameethyl 1-[1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c3cnn(C)c3n2)CC1
InChIInChI=1S/C27H24F3N5O3/c1-3-38-24(36)26(11-12-26)22-14-20(21-15-31-35(2)23(21)34-22)16-7-9-18(10-8-16)32-25(37)33-19-6-4-5-17(13-19)27(28,29)30/h4-10,13-15H,3,11-12H2,1-2H3,(H2,32,33,37)
InChIKeyNGYKJTXBWGHOIZ-UHFFFAOYSA-N
XLogP5.89
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.52
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxylate (CID 24797379) is ethyl 1-[1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c3cnn(C)c3n2)CC1.
What is the InChIKey of ethyl 1-[1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxylate?
The InChIKey is NGYKJTXBWGHOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O3/c1-3-38-24(36)26(11-12-26)22-14-20(21-15-31-35(2)23(21)34-22)16-7-9-18(10-8-16)32-25(37)33-19-6-4-5-17(13-19)27(28,29)30/h4-10,13-15H,3,11-12H2,1-2H3,(H2,32,33,37).
What are the key properties of ethyl 1-[1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxylate?
ethyl 1-[1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxylate has a molecular weight of 523.52 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 24797379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).