1-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]-5-[(1S)-1-hydroxyethyl]indazole-3-carboxamide

C24H26N4O4 — CID 126724950

IUPAC1-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]-5-[(1S)-1-hydroxyethyl]indazole-3-carboxamide
SMILESC[C@H](O)c1ccc2c(c1)c(C(N)=O)nn2-c1cccc(C#C[C@@](O)(C=O)CCN(C)C)c1
InChIInChI=1S/C24H26N4O4/c1-16(30)18-7-8-21-20(14-18)22(23(25)31)26-28(21)19-6-4-5-17(13-19)9-10-24(32,15-29)11-12-27(2)3/h4-8,13-16,30,32H,11-12H2,1-3H3,(H2,25,31)/t16-,24-/m0/s1
InChIKeyNZXXCZRLCWNMJS-FYSMJZIKSA-N
MW434.50 g/mol
LogP1.41
Rot. Bonds7

About 1-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]-5-[(1S)-1-hydroxyethyl]indazole-3-carboxamide

1-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]-5-[(1S)-1-hydroxyethyl]indazole-3-carboxamide (PubChem CID 126724950) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is 1-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]-5-[(1S)-1-hydroxyethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]-5-[(1S)-1-hydroxyethyl]indazole-3-carboxamide
PubChem CID126724950
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Name1-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]-5-[(1S)-1-hydroxyethyl]indazole-3-carboxamide
SMILESC[C@H](O)c1ccc2c(c1)c(C(N)=O)nn2-c1cccc(C#C[C@@](O)(C=O)CCN(C)C)c1
InChIInChI=1S/C24H26N4O4/c1-16(30)18-7-8-21-20(14-18)22(23(25)31)26-28(21)19-6-4-5-17(13-19)9-10-24(32,15-29)11-12-27(2)3/h4-8,13-16,30,32H,11-12H2,1-3H3,(H2,25,31)/t16-,24-/m0/s1
InChIKeyNZXXCZRLCWNMJS-FYSMJZIKSA-N
XLogP1.41
TPSA121.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 51.41
H-Bond Donors ≤ 53
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

1-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 129159760
6-fluoro-1-[3-[6-[formyl(methyl)amino]-3-hydroxy-3-methylhex-1-ynyl]phenyl]indazole-3-carboxamide
CID 123217711
1-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-5-(hydroxymethyl)indazole-3-carboxamide
CID 144792839
4-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]thieno[3,2-d]pyrimidine-2-carboxamide
CID 130269903
4-[3-(6-chloro-1-propan-2-ylpyrazolo[4,3-c]pyridin-4-yl)phenyl]-2-[2-(dimethylamino)ethyl]-2-hydroxybut-3-ynal
CID 123489033
1-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide
CID 123960550
1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-6-methoxypyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 144792770
6-cyano-1-[3-[3-(3-ethyl-2-pyridinyl)-3-hydroxybut-1-ynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxamide
CID 123165884
1-[3-cyano-5-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide
CID 123286225
methyl 1-[3-[5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-6-methoxyindazole-3-carboxylate
CID 144793427
(4R)-1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-4-hydroxy-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 144793153
1-[3-[2-(2-oxocyclopentyl)ethynyl]phenyl]indazole-3-carboxamide
CID 144793521

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]-5-[(1S)-1-hydroxyethyl]indazole-3-carboxamide?
The IUPAC name of 1-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]-5-[(1S)-1-hydroxyethyl]indazole-3-carboxamide (CID 126724950) is 1-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]-5-[(1S)-1-hydroxyethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]-5-[(1S)-1-hydroxyethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]-5-[(1S)-1-hydroxyethyl]indazole-3-carboxamide is C[C@H](O)c1ccc2c(c1)c(C(N)=O)nn2-c1cccc(C#C[C@@](O)(C=O)CCN(C)C)c1.
What is the InChIKey of 1-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]-5-[(1S)-1-hydroxyethyl]indazole-3-carboxamide?
The InChIKey is NZXXCZRLCWNMJS-FYSMJZIKSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-16(30)18-7-8-21-20(14-18)22(23(25)31)26-28(21)19-6-4-5-17(13-19)9-10-24(32,15-29)11-12-27(2)3/h4-8,13-16,30,32H,11-12H2,1-3H3,(H2,25,31)/t16-,24-/m0/s1.
What are the key properties of 1-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]-5-[(1S)-1-hydroxyethyl]indazole-3-carboxamide?
1-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]-5-[(1S)-1-hydroxyethyl]indazole-3-carboxamide has a molecular weight of 434.50 g/mol, XLogP of 1.41, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]-5-[(1S)-1-hydroxyethyl]indazole-3-carboxamide is sourced from PubChem (CID 126724950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).