1-[4-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]-2-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide

C21H25N5O3 — CID 123989257

IUPAC1-[4-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]-2-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCN(C=O)CCC(C)(O)C#Cc1ccnc(-n2nc(C(N)=O)c3c2CCCC3)c1
InChIInChI=1S/C21H25N5O3/c1-21(29,10-12-25(2)14-27)9-7-15-8-11-23-18(13-15)26-17-6-4-3-5-16(17)19(24-26)20(22)28/h8,11,13-14,29H,3-6,10,12H2,1-2H3,(H2,22,28)
InChIKeyRSSWDAGCKPRDDM-UHFFFAOYSA-N
MW395.46 g/mol
LogP0.83
Rot. Bonds6

About 1-[4-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]-2-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide

1-[4-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]-2-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 123989257) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 1-[4-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]-2-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound Name1-[4-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]-2-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID123989257
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name1-[4-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]-2-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCN(C=O)CCC(C)(O)C#Cc1ccnc(-n2nc(C(N)=O)c3c2CCCC3)c1
InChIInChI=1S/C21H25N5O3/c1-21(29,10-12-25(2)14-27)9-7-15-8-11-23-18(13-15)26-17-6-4-3-5-16(17)19(24-26)20(22)28/h8,11,13-14,29H,3-6,10,12H2,1-2H3,(H2,22,28)
InChIKeyRSSWDAGCKPRDDM-UHFFFAOYSA-N
XLogP0.83
TPSA114.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
1-[3-cyano-5-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide
CID 123286225
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-[4-[2-(3-hydroxy-1-methyl-2-methylidenepyrrolidin-3-yl)ethynyl]-2-pyridinyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 123789662
6-fluoro-1-[3-[6-[formyl(methyl)amino]-3-hydroxy-3-methylhex-1-ynyl]phenyl]indazole-3-carboxamide
CID 123217711
1-(2-methyl-4-pyridinyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 123591511
6-(2,5-difluorophenyl)-2-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrimidine-4-carboxamide
CID 123704686
1-[4-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-2-pyridinyl]-6,6-dimethyl-5,7-dihydro-4H-indazole-3-carboxamide
CID 123443810
(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-[4-[2-(4-hydroxy-1-methyl-2-oxopiperidin-4-yl)ethynyl]-2-pyridinyl]-5a-methyl-4,4a,5,6-tetrahydrocyclopropa[f]indazole-3-carboxamide
CID 123412262
(6S)-6-hydroxy-1-(4-iodo-2-pyridinyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 125481278
(4S)-1-[3-[2-[(2R)-2-[2-[formyl(methyl)amino]ethyl]oxiran-2-yl]ethynyl]phenyl]-4-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide
CID 144793308

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]-2-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of 1-[4-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]-2-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 123989257) is 1-[4-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]-2-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for 1-[4-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]-2-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for 1-[4-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]-2-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide is CN(C=O)CCC(C)(O)C#Cc1ccnc(-n2nc(C(N)=O)c3c2CCCC3)c1.
What is the InChIKey of 1-[4-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]-2-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is RSSWDAGCKPRDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-21(29,10-12-25(2)14-27)9-7-15-8-11-23-18(13-15)26-17-6-4-3-5-16(17)19(24-26)20(22)28/h8,11,13-14,29H,3-6,10,12H2,1-2H3,(H2,22,28).
What are the key properties of 1-[4-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]-2-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide?
1-[4-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]-2-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 395.46 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]-2-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 123989257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).