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

C27H25F3N6O3 — CID 59550634

IUPACethyl 1-[3-amino-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)c3c(N)nn(C)c3n2)CC1
InChIInChI=1S/C27H25F3N6O3/c1-3-39-24(37)26(11-12-26)20-14-19(21-22(31)35-36(2)23(21)34-20)15-7-9-17(10-8-15)32-25(38)33-18-6-4-5-16(13-18)27(28,29)30/h4-10,13-14H,3,11-12H2,1-2H3,(H2,31,35)(H2,32,33,38)
InChIKeyZBPJWOTYNPVILR-UHFFFAOYSA-N
MW538.53 g/mol
LogP5.47
Rot. Bonds6

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

ethyl 1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxylate (PubChem CID 59550634) has the molecular formula C27H25F3N6O3 and a molecular weight of 538.53 g/mol. Its IUPAC name is ethyl 1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxylate
PubChem CID59550634
Molecular FormulaC27H25F3N6O3
Molecular Weight538.53 g/mol
Exact Mass538.19
IUPAC Nameethyl 1-[3-amino-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)c3c(N)nn(C)c3n2)CC1
InChIInChI=1S/C27H25F3N6O3/c1-3-39-24(37)26(11-12-26)20-14-19(21-22(31)35-36(2)23(21)34-20)15-7-9-17(10-8-15)32-25(38)33-18-6-4-5-16(13-18)27(28,29)30/h4-10,13-14H,3,11-12H2,1-2H3,(H2,31,35)(H2,32,33,38)
InChIKeyZBPJWOTYNPVILR-UHFFFAOYSA-N
XLogP5.47
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.53
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-amino-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-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxylate (CID 59550634) is ethyl 1-[3-amino-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-[3-amino-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-[3-amino-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)c3c(N)nn(C)c3n2)CC1.
What is the InChIKey of ethyl 1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxylate?
The InChIKey is ZBPJWOTYNPVILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O3/c1-3-39-24(37)26(11-12-26)20-14-19(21-22(31)35-36(2)23(21)34-20)15-7-9-17(10-8-15)32-25(38)33-18-6-4-5-16(13-18)27(28,29)30/h4-10,13-14H,3,11-12H2,1-2H3,(H2,31,35)(H2,32,33,38).
What are the key properties of ethyl 1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxylate?
ethyl 1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxylate has a molecular weight of 538.53 g/mol, XLogP of 5.47, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 59550634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).