3-fluoro-N-methoxy-N-methyl-7-[methyl-[2-[(1-methyl-2-oxo-4-pyridinyl)amino]-2-oxoethyl]amino]sulfanyl-2H-indazole-5-carboxamide

C19H21FN6O4S — CID 164573610

IUPAC3-fluoro-N-methoxy-N-methyl-7-[methyl-[2-[(1-methyl-2-oxo-4-pyridinyl)amino]-2-oxoethyl]amino]sulfanyl-2H-indazole-5-carboxamide
SMILESCON(C)C(=O)c1cc(SN(C)CC(=O)Nc2ccn(C)c(=O)c2)c2n[nH]c(F)c2c1
InChIInChI=1S/C19H21FN6O4S/c1-24-6-5-12(9-16(24)28)21-15(27)10-25(2)31-14-8-11(19(29)26(3)30-4)7-13-17(14)22-23-18(13)20/h5-9H,10H2,1-4H3,(H,21,27)(H,22,23)
InChIKeyCUYWSGWRSHCXHS-UHFFFAOYSA-N
MW448.48 g/mol
LogP1.61
Rot. Bonds7

About 3-fluoro-N-methoxy-N-methyl-7-[methyl-[2-[(1-methyl-2-oxo-4-pyridinyl)amino]-2-oxoethyl]amino]sulfanyl-2H-indazole-5-carboxamide

3-fluoro-N-methoxy-N-methyl-7-[methyl-[2-[(1-methyl-2-oxo-4-pyridinyl)amino]-2-oxoethyl]amino]sulfanyl-2H-indazole-5-carboxamide (PubChem CID 164573610) has the molecular formula C19H21FN6O4S and a molecular weight of 448.48 g/mol. Its IUPAC name is 3-fluoro-N-methoxy-N-methyl-7-[methyl-[2-[(1-methyl-2-oxo-4-pyridinyl)amino]-2-oxoethyl]amino]sulfanyl-2H-indazole-5-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-methoxy-N-methyl-7-[methyl-[2-[(1-methyl-2-oxo-4-pyridinyl)amino]-2-oxoethyl]amino]sulfanyl-2H-indazole-5-carboxamide
PubChem CID164573610
Molecular FormulaC19H21FN6O4S
Molecular Weight448.48 g/mol
Exact Mass448.13
IUPAC Name3-fluoro-N-methoxy-N-methyl-7-[methyl-[2-[(1-methyl-2-oxo-4-pyridinyl)amino]-2-oxoethyl]amino]sulfanyl-2H-indazole-5-carboxamide
SMILESCON(C)C(=O)c1cc(SN(C)CC(=O)Nc2ccn(C)c(=O)c2)c2n[nH]c(F)c2c1
InChIInChI=1S/C19H21FN6O4S/c1-24-6-5-12(9-16(24)28)21-15(27)10-25(2)31-14-8-11(19(29)26(3)30-4)7-13-17(14)22-23-18(13)20/h5-9H,10H2,1-4H3,(H,21,27)(H,22,23)
InChIKeyCUYWSGWRSHCXHS-UHFFFAOYSA-N
XLogP1.61
TPSA112.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

US20240132480, Example 43
CID 164573492
(2S)-1-[(3-fluoro-5-formyl-1H-indazol-7-yl)sulfonyl]-N-(1-methyl-2-oxo-4-pyridyl)azetidine-2-carboxamide
CID 164573676
2-[[5-(difluoromethyl)-3-fluoro-1H-indazol-7-yl]sulfonyl-methyl-amino]-N-(1-methyl-2-oxo-4-pyridyl)acetamide
CID 164573816
2-[(3-fluoro-5-methyl-2H-indazol-7-yl)sulfonyl-methyl-amino]-N-(1-methyl-2-oxo-4-pyridyl)acetamide
CID 171395558
2-[(3-fluoro-5-methyl-2H-indazol-7-yl)sulfanyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide
CID 164573558
2-[(3-fluoro-5-formyl-2H-indazol-7-yl)sulfanyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide
CID 164573683
3-fluoro-N-methoxy-N-methyl-7-[(2S)-2-[(1-methyl-2-oxo-4-pyridinyl)carbamoyl]azetidin-1-yl]sulfonyl-2H-indazole-5-carboxamide
CID 164573776
2-[(4-fluoro-5-methyl-1H-indazol-7-yl)sulfanyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide
CID 164573807
3-fluoro-N-methoxy-N-methyl-7-[methyl-[2-[(1-methyl-2-oxo-4-pyridinyl)amino]-2-oxoethyl]sulfamoyl]-2H-indazole-5-carboxamide
CID 164573859
2-[(3-fluoro-5-formyl-2H-indazol-7-yl)sulfonyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide
CID 167168311
2-[methyl-[[5-methyl-3-(methylaminomethyl)-1H-indazol-7-yl]sulfonyl]amino]-N-(1-methyl-2-oxo-4-pyridyl)acetamide
CID 164573703
US20240132480, Example 36
CID 171395587

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-methoxy-N-methyl-7-[methyl-[2-[(1-methyl-2-oxo-4-pyridinyl)amino]-2-oxoethyl]amino]sulfanyl-2H-indazole-5-carboxamide?
The IUPAC name of 3-fluoro-N-methoxy-N-methyl-7-[methyl-[2-[(1-methyl-2-oxo-4-pyridinyl)amino]-2-oxoethyl]amino]sulfanyl-2H-indazole-5-carboxamide (CID 164573610) is 3-fluoro-N-methoxy-N-methyl-7-[methyl-[2-[(1-methyl-2-oxo-4-pyridinyl)amino]-2-oxoethyl]amino]sulfanyl-2H-indazole-5-carboxamide.
What is the SMILES notation for 3-fluoro-N-methoxy-N-methyl-7-[methyl-[2-[(1-methyl-2-oxo-4-pyridinyl)amino]-2-oxoethyl]amino]sulfanyl-2H-indazole-5-carboxamide?
The canonical SMILES for 3-fluoro-N-methoxy-N-methyl-7-[methyl-[2-[(1-methyl-2-oxo-4-pyridinyl)amino]-2-oxoethyl]amino]sulfanyl-2H-indazole-5-carboxamide is CON(C)C(=O)c1cc(SN(C)CC(=O)Nc2ccn(C)c(=O)c2)c2n[nH]c(F)c2c1.
What is the InChIKey of 3-fluoro-N-methoxy-N-methyl-7-[methyl-[2-[(1-methyl-2-oxo-4-pyridinyl)amino]-2-oxoethyl]amino]sulfanyl-2H-indazole-5-carboxamide?
The InChIKey is CUYWSGWRSHCXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN6O4S/c1-24-6-5-12(9-16(24)28)21-15(27)10-25(2)31-14-8-11(19(29)26(3)30-4)7-13-17(14)22-23-18(13)20/h5-9H,10H2,1-4H3,(H,21,27)(H,22,23).
What are the key properties of 3-fluoro-N-methoxy-N-methyl-7-[methyl-[2-[(1-methyl-2-oxo-4-pyridinyl)amino]-2-oxoethyl]amino]sulfanyl-2H-indazole-5-carboxamide?
3-fluoro-N-methoxy-N-methyl-7-[methyl-[2-[(1-methyl-2-oxo-4-pyridinyl)amino]-2-oxoethyl]amino]sulfanyl-2H-indazole-5-carboxamide has a molecular weight of 448.48 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-methoxy-N-methyl-7-[methyl-[2-[(1-methyl-2-oxo-4-pyridinyl)amino]-2-oxoethyl]amino]sulfanyl-2H-indazole-5-carboxamide is sourced from PubChem (CID 164573610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).