2-[[2-[[1-[[(2R)-1,4-dioxan-2-yl]methyl]-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]ethanesulfinate

C21H28FN4O6S- — CID 70969815

IUPAC2-[[2-[[1-[[(2R)-1,4-dioxan-2-yl]methyl]-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]ethanesulfinate
SMILESCC(C)(C)C(NC(=O)c1nn(C[C@@H]2COCCO2)c2c(F)cccc12)C(=O)NCCS(=O)[O-]
InChIInChI=1S/C21H29FN4O6S/c1-21(2,3)18(20(28)23-7-10-33(29)30)24-19(27)16-14-5-4-6-15(22)17(14)26(25-16)11-13-12-31-8-9-32-13/h4-6,13,18H,7-12H2,1-3H3,(H,23,28)(H,24,27)(H,29,30)/p-1/t13-,18?/m1/s1
InChIKeyFYHBNFXKLRYFGE-YJJYDOSJSA-M
MW483.54 g/mol
LogP0.73
Rot. Bonds8

About 2-[[2-[[1-[[(2R)-1,4-dioxan-2-yl]methyl]-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]ethanesulfinate

2-[[2-[[1-[[(2R)-1,4-dioxan-2-yl]methyl]-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]ethanesulfinate (PubChem CID 70969815) has the molecular formula C21H28FN4O6S- and a molecular weight of 483.54 g/mol. Its IUPAC name is 2-[[2-[[1-[[(2R)-1,4-dioxan-2-yl]methyl]-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]ethanesulfinate.

Molecular Properties

Compound Name2-[[2-[[1-[[(2R)-1,4-dioxan-2-yl]methyl]-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]ethanesulfinate
PubChem CID70969815
Molecular FormulaC21H28FN4O6S-
Molecular Weight483.54 g/mol
Exact Mass483.17
IUPAC Name2-[[2-[[1-[[(2R)-1,4-dioxan-2-yl]methyl]-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]ethanesulfinate
SMILESCC(C)(C)C(NC(=O)c1nn(C[C@@H]2COCCO2)c2c(F)cccc12)C(=O)NCCS(=O)[O-]
InChIInChI=1S/C21H29FN4O6S/c1-21(2,3)18(20(28)23-7-10-33(29)30)24-19(27)16-14-5-4-6-15(22)17(14)26(25-16)11-13-12-31-8-9-32-13/h4-6,13,18H,7-12H2,1-3H3,(H,23,28)(H,24,27)(H,29,30)/p-1/t13-,18?/m1/s1
InChIKeyFYHBNFXKLRYFGE-YJJYDOSJSA-M
XLogP0.73
TPSA134.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-[[(2R)-1,4-dioxan-2-yl]methyl]-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]ethanesulfinate?
The IUPAC name of 2-[[2-[[1-[[(2R)-1,4-dioxan-2-yl]methyl]-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]ethanesulfinate (CID 70969815) is 2-[[2-[[1-[[(2R)-1,4-dioxan-2-yl]methyl]-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]ethanesulfinate.
What is the SMILES notation for 2-[[2-[[1-[[(2R)-1,4-dioxan-2-yl]methyl]-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]ethanesulfinate?
The canonical SMILES for 2-[[2-[[1-[[(2R)-1,4-dioxan-2-yl]methyl]-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]ethanesulfinate is CC(C)(C)C(NC(=O)c1nn(C[C@@H]2COCCO2)c2c(F)cccc12)C(=O)NCCS(=O)[O-].
What is the InChIKey of 2-[[2-[[1-[[(2R)-1,4-dioxan-2-yl]methyl]-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]ethanesulfinate?
The InChIKey is FYHBNFXKLRYFGE-YJJYDOSJSA-M. The full InChI is InChI=1S/C21H29FN4O6S/c1-21(2,3)18(20(28)23-7-10-33(29)30)24-19(27)16-14-5-4-6-15(22)17(14)26(25-16)11-13-12-31-8-9-32-13/h4-6,13,18H,7-12H2,1-3H3,(H,23,28)(H,24,27)(H,29,30)/p-1/t13-,18?/m1/s1.
What are the key properties of 2-[[2-[[1-[[(2R)-1,4-dioxan-2-yl]methyl]-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]ethanesulfinate?
2-[[2-[[1-[[(2R)-1,4-dioxan-2-yl]methyl]-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]ethanesulfinate has a molecular weight of 483.54 g/mol, XLogP of 0.73, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[1-[[(2R)-1,4-dioxan-2-yl]methyl]-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]ethanesulfinate is sourced from PubChem (CID 70969815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).