7-fluoro-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-[(1-oxothian-4-yl)methyl]indazole-3-carboxamide

C22H31FN4O4S — CID 143855587

IUPAC7-fluoro-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-[(1-oxothian-4-yl)methyl]indazole-3-carboxamide
SMILESCC(C)(C)C(NC(=O)c1nn(CC2CCS(=O)CC2)c2c(F)cccc12)C(=O)NCCO
InChIInChI=1S/C22H31FN4O4S/c1-22(2,3)19(21(30)24-9-10-28)25-20(29)17-15-5-4-6-16(23)18(15)27(26-17)13-14-7-11-32(31)12-8-14/h4-6,14,19,28H,7-13H2,1-3H3,(H,24,30)(H,25,29)
InChIKeyOBRLGCRYGXSPED-UHFFFAOYSA-N
MW466.58 g/mol
LogP1.59
Rot. Bonds7

About 7-fluoro-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-[(1-oxothian-4-yl)methyl]indazole-3-carboxamide

7-fluoro-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-[(1-oxothian-4-yl)methyl]indazole-3-carboxamide (PubChem CID 143855587) has the molecular formula C22H31FN4O4S and a molecular weight of 466.58 g/mol. Its IUPAC name is 7-fluoro-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-[(1-oxothian-4-yl)methyl]indazole-3-carboxamide.

Molecular Properties

Compound Name7-fluoro-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-[(1-oxothian-4-yl)methyl]indazole-3-carboxamide
PubChem CID143855587
Molecular FormulaC22H31FN4O4S
Molecular Weight466.58 g/mol
Exact Mass466.21
IUPAC Name7-fluoro-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-[(1-oxothian-4-yl)methyl]indazole-3-carboxamide
SMILESCC(C)(C)C(NC(=O)c1nn(CC2CCS(=O)CC2)c2c(F)cccc12)C(=O)NCCO
InChIInChI=1S/C22H31FN4O4S/c1-22(2,3)19(21(30)24-9-10-28)25-20(29)17-15-5-4-6-16(23)18(15)27(26-17)13-14-7-11-32(31)12-8-14/h4-6,14,19,28H,7-13H2,1-3H3,(H,24,30)(H,25,29)
InChIKeyOBRLGCRYGXSPED-UHFFFAOYSA-N
XLogP1.59
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-[(1-oxothian-4-yl)methyl]indazole-3-carboxamide?
The IUPAC name of 7-fluoro-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-[(1-oxothian-4-yl)methyl]indazole-3-carboxamide (CID 143855587) is 7-fluoro-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-[(1-oxothian-4-yl)methyl]indazole-3-carboxamide.
What is the SMILES notation for 7-fluoro-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-[(1-oxothian-4-yl)methyl]indazole-3-carboxamide?
The canonical SMILES for 7-fluoro-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-[(1-oxothian-4-yl)methyl]indazole-3-carboxamide is CC(C)(C)C(NC(=O)c1nn(CC2CCS(=O)CC2)c2c(F)cccc12)C(=O)NCCO.
What is the InChIKey of 7-fluoro-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-[(1-oxothian-4-yl)methyl]indazole-3-carboxamide?
The InChIKey is OBRLGCRYGXSPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4O4S/c1-22(2,3)19(21(30)24-9-10-28)25-20(29)17-15-5-4-6-16(23)18(15)27(26-17)13-14-7-11-32(31)12-8-14/h4-6,14,19,28H,7-13H2,1-3H3,(H,24,30)(H,25,29).
What are the key properties of 7-fluoro-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-[(1-oxothian-4-yl)methyl]indazole-3-carboxamide?
7-fluoro-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-[(1-oxothian-4-yl)methyl]indazole-3-carboxamide has a molecular weight of 466.58 g/mol, XLogP of 1.59, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-[(1-oxothian-4-yl)methyl]indazole-3-carboxamide is sourced from PubChem (CID 143855587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).