ethyl (4S)-6-amino-5-cyano-3-(4-methoxyphenyl)-4-(trifluoromethyl)-2,7-dihydropyrazolo[3,4-b]pyridine-4-carboxylate

C18H16F3N5O3 — CID 136861745

IUPACethyl (4S)-6-amino-5-cyano-3-(4-methoxyphenyl)-4-(trifluoromethyl)-2,7-dihydropyrazolo[3,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)[C@@]1(C(F)(F)F)C(C#N)=C(N)Nc2n[nH]c(-c3ccc(OC)cc3)c21
InChIInChI=1S/C18H16F3N5O3/c1-3-29-16(27)17(18(19,20)21)11(8-22)14(23)24-15-12(17)13(25-26-15)9-4-6-10(28-2)7-5-9/h4-7H,3,23H2,1-2H3,(H2,24,25,26)/t17-/m1/s1
InChIKeyLBCYUKQSRXSKKW-QGZVFWFLSA-N
MW407.35 g/mol
LogP2.57
Rot. Bonds4

About ethyl (4S)-6-amino-5-cyano-3-(4-methoxyphenyl)-4-(trifluoromethyl)-2,7-dihydropyrazolo[3,4-b]pyridine-4-carboxylate

ethyl (4S)-6-amino-5-cyano-3-(4-methoxyphenyl)-4-(trifluoromethyl)-2,7-dihydropyrazolo[3,4-b]pyridine-4-carboxylate (PubChem CID 136861745) has the molecular formula C18H16F3N5O3 and a molecular weight of 407.35 g/mol. Its IUPAC name is ethyl (4S)-6-amino-5-cyano-3-(4-methoxyphenyl)-4-(trifluoromethyl)-2,7-dihydropyrazolo[3,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-amino-5-cyano-3-(4-methoxyphenyl)-4-(trifluoromethyl)-2,7-dihydropyrazolo[3,4-b]pyridine-4-carboxylate
PubChem CID136861745
Molecular FormulaC18H16F3N5O3
Molecular Weight407.35 g/mol
Exact Mass407.12
IUPAC Nameethyl (4S)-6-amino-5-cyano-3-(4-methoxyphenyl)-4-(trifluoromethyl)-2,7-dihydropyrazolo[3,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)[C@@]1(C(F)(F)F)C(C#N)=C(N)Nc2n[nH]c(-c3ccc(OC)cc3)c21
InChIInChI=1S/C18H16F3N5O3/c1-3-29-16(27)17(18(19,20)21)11(8-22)14(23)24-15-12(17)13(25-26-15)9-4-6-10(28-2)7-5-9/h4-7H,3,23H2,1-2H3,(H2,24,25,26)/t17-/m1/s1
InChIKeyLBCYUKQSRXSKKW-QGZVFWFLSA-N
XLogP2.57
TPSA126.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-amino-5-cyano-3-(4-methoxyphenyl)-4-(trifluoromethyl)-2,7-dihydropyrazolo[3,4-b]pyridine-4-carboxylate?
The IUPAC name of ethyl (4S)-6-amino-5-cyano-3-(4-methoxyphenyl)-4-(trifluoromethyl)-2,7-dihydropyrazolo[3,4-b]pyridine-4-carboxylate (CID 136861745) is ethyl (4S)-6-amino-5-cyano-3-(4-methoxyphenyl)-4-(trifluoromethyl)-2,7-dihydropyrazolo[3,4-b]pyridine-4-carboxylate.
What is the SMILES notation for ethyl (4S)-6-amino-5-cyano-3-(4-methoxyphenyl)-4-(trifluoromethyl)-2,7-dihydropyrazolo[3,4-b]pyridine-4-carboxylate?
The canonical SMILES for ethyl (4S)-6-amino-5-cyano-3-(4-methoxyphenyl)-4-(trifluoromethyl)-2,7-dihydropyrazolo[3,4-b]pyridine-4-carboxylate is CCOC(=O)[C@@]1(C(F)(F)F)C(C#N)=C(N)Nc2n[nH]c(-c3ccc(OC)cc3)c21.
What is the InChIKey of ethyl (4S)-6-amino-5-cyano-3-(4-methoxyphenyl)-4-(trifluoromethyl)-2,7-dihydropyrazolo[3,4-b]pyridine-4-carboxylate?
The InChIKey is LBCYUKQSRXSKKW-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H16F3N5O3/c1-3-29-16(27)17(18(19,20)21)11(8-22)14(23)24-15-12(17)13(25-26-15)9-4-6-10(28-2)7-5-9/h4-7H,3,23H2,1-2H3,(H2,24,25,26)/t17-/m1/s1.
What are the key properties of ethyl (4S)-6-amino-5-cyano-3-(4-methoxyphenyl)-4-(trifluoromethyl)-2,7-dihydropyrazolo[3,4-b]pyridine-4-carboxylate?
ethyl (4S)-6-amino-5-cyano-3-(4-methoxyphenyl)-4-(trifluoromethyl)-2,7-dihydropyrazolo[3,4-b]pyridine-4-carboxylate has a molecular weight of 407.35 g/mol, XLogP of 2.57, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-amino-5-cyano-3-(4-methoxyphenyl)-4-(trifluoromethyl)-2,7-dihydropyrazolo[3,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 136861745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).