methyl 1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate

C22H19F3N4O4 — CID 144793412

IUPACmethyl 1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate
SMILESCOC(=O)c1nn(-c2cc(C#C[C@H](O)CCN(C)C=O)cc(C(F)(F)F)c2)c2ncccc12
InChIInChI=1S/C22H19F3N4O4/c1-28(13-30)9-7-17(31)6-5-14-10-15(22(23,24)25)12-16(11-14)29-20-18(4-3-8-26-20)19(27-29)21(32)33-2/h3-4,8,10-13,17,31H,7,9H2,1-2H3/t17-/m0/s1
InChIKeyRXYOQWBPPCTYTK-KRWDZBQOSA-N
MW460.41 g/mol
LogP2.42
Rot. Bonds6

About methyl 1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate

methyl 1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate (PubChem CID 144793412) has the molecular formula C22H19F3N4O4 and a molecular weight of 460.41 g/mol. Its IUPAC name is methyl 1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate
PubChem CID144793412
Molecular FormulaC22H19F3N4O4
Molecular Weight460.41 g/mol
Exact Mass460.14
IUPAC Namemethyl 1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate
SMILESCOC(=O)c1nn(-c2cc(C#C[C@H](O)CCN(C)C=O)cc(C(F)(F)F)c2)c2ncccc12
InChIInChI=1S/C22H19F3N4O4/c1-28(13-30)9-7-17(31)6-5-14-10-15(22(23,24)25)12-16(11-14)29-20-18(4-3-8-26-20)19(27-29)21(32)33-2/h3-4,8,10-13,17,31H,7,9H2,1-2H3/t17-/m0/s1
InChIKeyRXYOQWBPPCTYTK-KRWDZBQOSA-N
XLogP2.42
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Propan-2-yl 1-(3-methylbenzoyl)pyrazolo[5,4-b]pyridine-3-carboxylate
CID 162652675
3-Ethoxycarbonyl-1-(2-fluorbenzyl)-1H-pyrazolo-(3,4,5)-pyridin
CID 11162345
ethyl 5-fluoro-1-(2-fluorobenzyl)-1H-pyrazolo(3,4-b)pyridine-3-carboxylate
CID 56849011
Ethyl 1-(3-methylbenzoyl)pyrazolo[5,4-b]pyridine-3-carboxylate
CID 162644919
Diethyl 5-(3-fluorophenyl)pyrazolo[5,4-b]pyridine-1,3-dicarboxylate
CID 11337246
2-(1-Methoxyethyl)-7-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 23329867
NC647EW8WU
CID 56849010
Ethyl 1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate
CID 58739210
Ethyl 1-[(2,4-difluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate
CID 58739212
Ethyl 1-[[2-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-b]pyridine-3-carboxylate
CID 58739218
7-[3-(3-Trifluoromethyl-benzoylamino)-phenyl]-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 58970141
Ethyl 7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 69131042

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate?
The IUPAC name of methyl 1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate (CID 144793412) is methyl 1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate?
The canonical SMILES for methyl 1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate is COC(=O)c1nn(-c2cc(C#C[C@H](O)CCN(C)C=O)cc(C(F)(F)F)c2)c2ncccc12.
What is the InChIKey of methyl 1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate?
The InChIKey is RXYOQWBPPCTYTK-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H19F3N4O4/c1-28(13-30)9-7-17(31)6-5-14-10-15(22(23,24)25)12-16(11-14)29-20-18(4-3-8-26-20)19(27-29)21(32)33-2/h3-4,8,10-13,17,31H,7,9H2,1-2H3/t17-/m0/s1.
What are the key properties of methyl 1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate?
methyl 1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate has a molecular weight of 460.41 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 144793412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).