3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-5-hydroxy-4,5,6,7-tetrahydroindazole-1-carboxamide

C21H26F2N4O3 — CID 66997712

IUPAC3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-5-hydroxy-4,5,6,7-tetrahydroindazole-1-carboxamide
SMILESCNC(=O)C(NC(=O)n1nc(-c2ccc(F)c(F)c2)c2c1CCC(O)C2)C(C)(C)C
InChIInChI=1S/C21H26F2N4O3/c1-21(2,3)18(19(29)24-4)25-20(30)27-16-8-6-12(28)10-13(16)17(26-27)11-5-7-14(22)15(23)9-11/h5,7,9,12,18,28H,6,8,10H2,1-4H3,(H,24,29)(H,25,30)
InChIKeyCZCYAMFEZYCAEH-UHFFFAOYSA-N
MW420.46 g/mol
LogP2.40
Rot. Bonds3

About 3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-5-hydroxy-4,5,6,7-tetrahydroindazole-1-carboxamide

3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-5-hydroxy-4,5,6,7-tetrahydroindazole-1-carboxamide (PubChem CID 66997712) has the molecular formula C21H26F2N4O3 and a molecular weight of 420.46 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-5-hydroxy-4,5,6,7-tetrahydroindazole-1-carboxamide.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-5-hydroxy-4,5,6,7-tetrahydroindazole-1-carboxamide
PubChem CID66997712
Molecular FormulaC21H26F2N4O3
Molecular Weight420.46 g/mol
Exact Mass420.20
IUPAC Name3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-5-hydroxy-4,5,6,7-tetrahydroindazole-1-carboxamide
SMILESCNC(=O)C(NC(=O)n1nc(-c2ccc(F)c(F)c2)c2c1CCC(O)C2)C(C)(C)C
InChIInChI=1S/C21H26F2N4O3/c1-21(2,3)18(19(29)24-4)25-20(30)27-16-8-6-12(28)10-13(16)17(26-27)11-5-7-14(22)15(23)9-11/h5,7,9,12,18,28H,6,8,10H2,1-4H3,(H,24,29)(H,25,30)
InChIKeyCZCYAMFEZYCAEH-UHFFFAOYSA-N
XLogP2.40
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-5-hydroxy-4,5,6,7-tetrahydroindazole-1-carboxamide?
The IUPAC name of 3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-5-hydroxy-4,5,6,7-tetrahydroindazole-1-carboxamide (CID 66997712) is 3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-5-hydroxy-4,5,6,7-tetrahydroindazole-1-carboxamide.
What is the SMILES notation for 3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-5-hydroxy-4,5,6,7-tetrahydroindazole-1-carboxamide?
The canonical SMILES for 3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-5-hydroxy-4,5,6,7-tetrahydroindazole-1-carboxamide is CNC(=O)C(NC(=O)n1nc(-c2ccc(F)c(F)c2)c2c1CCC(O)C2)C(C)(C)C.
What is the InChIKey of 3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-5-hydroxy-4,5,6,7-tetrahydroindazole-1-carboxamide?
The InChIKey is CZCYAMFEZYCAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O3/c1-21(2,3)18(19(29)24-4)25-20(30)27-16-8-6-12(28)10-13(16)17(26-27)11-5-7-14(22)15(23)9-11/h5,7,9,12,18,28H,6,8,10H2,1-4H3,(H,24,29)(H,25,30).
What are the key properties of 3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-5-hydroxy-4,5,6,7-tetrahydroindazole-1-carboxamide?
3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-5-hydroxy-4,5,6,7-tetrahydroindazole-1-carboxamide has a molecular weight of 420.46 g/mol, XLogP of 2.40, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-5-hydroxy-4,5,6,7-tetrahydroindazole-1-carboxamide is sourced from PubChem (CID 66997712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).