6-fluoro-1-[3-[6-[formyl(methyl)amino]-3-hydroxy-3-methylhex-1-ynyl]phenyl]indazole-3-carboxamide

C23H23FN4O3 — CID 123217711

IUPAC6-fluoro-1-[3-[6-[formyl(methyl)amino]-3-hydroxy-3-methylhex-1-ynyl]phenyl]indazole-3-carboxamide
SMILESCN(C=O)CCCC(C)(O)C#Cc1cccc(-n2nc(C(N)=O)c3ccc(F)cc32)c1
InChIInChI=1S/C23H23FN4O3/c1-23(31,10-4-12-27(2)15-29)11-9-16-5-3-6-18(13-16)28-20-14-17(24)7-8-19(20)21(26-28)22(25)30/h3,5-8,13-15,31H,4,10,12H2,1-2H3,(H2,25,30)
InChIKeyIEFUKJFYGQKFFM-UHFFFAOYSA-N
MW422.46 g/mol
LogP2.23
Rot. Bonds7

About 6-fluoro-1-[3-[6-[formyl(methyl)amino]-3-hydroxy-3-methylhex-1-ynyl]phenyl]indazole-3-carboxamide

6-fluoro-1-[3-[6-[formyl(methyl)amino]-3-hydroxy-3-methylhex-1-ynyl]phenyl]indazole-3-carboxamide (PubChem CID 123217711) has the molecular formula C23H23FN4O3 and a molecular weight of 422.46 g/mol. Its IUPAC name is 6-fluoro-1-[3-[6-[formyl(methyl)amino]-3-hydroxy-3-methylhex-1-ynyl]phenyl]indazole-3-carboxamide.

Molecular Properties

Compound Name6-fluoro-1-[3-[6-[formyl(methyl)amino]-3-hydroxy-3-methylhex-1-ynyl]phenyl]indazole-3-carboxamide
PubChem CID123217711
Molecular FormulaC23H23FN4O3
Molecular Weight422.46 g/mol
Exact Mass422.18
IUPAC Name6-fluoro-1-[3-[6-[formyl(methyl)amino]-3-hydroxy-3-methylhex-1-ynyl]phenyl]indazole-3-carboxamide
SMILESCN(C=O)CCCC(C)(O)C#Cc1cccc(-n2nc(C(N)=O)c3ccc(F)cc32)c1
InChIInChI=1S/C23H23FN4O3/c1-23(31,10-4-12-27(2)15-29)11-9-16-5-3-6-18(13-16)28-20-14-17(24)7-8-19(20)21(26-28)22(25)30/h3,5-8,13-15,31H,4,10,12H2,1-2H3,(H2,25,30)
InChIKeyIEFUKJFYGQKFFM-UHFFFAOYSA-N
XLogP2.23
TPSA101.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide
CID 123960550
6-(2,5-difluorophenyl)-2-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrimidine-4-carboxamide
CID 123704686
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-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]-5-[(1S)-1-hydroxyethyl]indazole-3-carboxamide
CID 126724950
methyl 1-[3-[5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-6-methoxyindazole-3-carboxylate
CID 144793427
1-[4-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]-2-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 123989257
1-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 129159760
1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-6-methoxypyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 144792770
(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
6-cyano-1-[3-[3-(3-ethyl-2-pyridinyl)-3-hydroxybut-1-ynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxamide
CID 123165884
(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-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide
CID 144793174

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-[3-[6-[formyl(methyl)amino]-3-hydroxy-3-methylhex-1-ynyl]phenyl]indazole-3-carboxamide?
The IUPAC name of 6-fluoro-1-[3-[6-[formyl(methyl)amino]-3-hydroxy-3-methylhex-1-ynyl]phenyl]indazole-3-carboxamide (CID 123217711) is 6-fluoro-1-[3-[6-[formyl(methyl)amino]-3-hydroxy-3-methylhex-1-ynyl]phenyl]indazole-3-carboxamide.
What is the SMILES notation for 6-fluoro-1-[3-[6-[formyl(methyl)amino]-3-hydroxy-3-methylhex-1-ynyl]phenyl]indazole-3-carboxamide?
The canonical SMILES for 6-fluoro-1-[3-[6-[formyl(methyl)amino]-3-hydroxy-3-methylhex-1-ynyl]phenyl]indazole-3-carboxamide is CN(C=O)CCCC(C)(O)C#Cc1cccc(-n2nc(C(N)=O)c3ccc(F)cc32)c1.
What is the InChIKey of 6-fluoro-1-[3-[6-[formyl(methyl)amino]-3-hydroxy-3-methylhex-1-ynyl]phenyl]indazole-3-carboxamide?
The InChIKey is IEFUKJFYGQKFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3/c1-23(31,10-4-12-27(2)15-29)11-9-16-5-3-6-18(13-16)28-20-14-17(24)7-8-19(20)21(26-28)22(25)30/h3,5-8,13-15,31H,4,10,12H2,1-2H3,(H2,25,30).
What are the key properties of 6-fluoro-1-[3-[6-[formyl(methyl)amino]-3-hydroxy-3-methylhex-1-ynyl]phenyl]indazole-3-carboxamide?
6-fluoro-1-[3-[6-[formyl(methyl)amino]-3-hydroxy-3-methylhex-1-ynyl]phenyl]indazole-3-carboxamide has a molecular weight of 422.46 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-[3-[6-[formyl(methyl)amino]-3-hydroxy-3-methylhex-1-ynyl]phenyl]indazole-3-carboxamide is sourced from PubChem (CID 123217711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).