2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-4-[(2-hydroxycyclopentyl)amino]pyrimidine-5-carboxamide

C20H23F3N6O3 — CID 24937562

IUPAC2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-4-[(2-hydroxycyclopentyl)amino]pyrimidine-5-carboxamide
SMILESCC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ncc(C(N)=O)c(NC4CCCC4O)n3)c2C1
InChIInChI=1S/C20H23F3N6O3/c1-19(2)6-11-14(13(31)7-19)15(20(21,22)23)28-29(11)18-25-8-9(16(24)32)17(27-18)26-10-4-3-5-12(10)30/h8,10,12,30H,3-7H2,1-2H3,(H2,24,32)(H,25,26,27)
InChIKeyLTQPBZYZNIXMLC-UHFFFAOYSA-N
MW452.44 g/mol
LogP2.26
Rot. Bonds4

About 2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-4-[(2-hydroxycyclopentyl)amino]pyrimidine-5-carboxamide

2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-4-[(2-hydroxycyclopentyl)amino]pyrimidine-5-carboxamide (PubChem CID 24937562) has the molecular formula C20H23F3N6O3 and a molecular weight of 452.44 g/mol. Its IUPAC name is 2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-4-[(2-hydroxycyclopentyl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-4-[(2-hydroxycyclopentyl)amino]pyrimidine-5-carboxamide
PubChem CID24937562
Molecular FormulaC20H23F3N6O3
Molecular Weight452.44 g/mol
Exact Mass452.18
IUPAC Name2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-4-[(2-hydroxycyclopentyl)amino]pyrimidine-5-carboxamide
SMILESCC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ncc(C(N)=O)c(NC4CCCC4O)n3)c2C1
InChIInChI=1S/C20H23F3N6O3/c1-19(2)6-11-14(13(31)7-19)15(20(21,22)23)28-29(11)18-25-8-9(16(24)32)17(27-18)26-10-4-3-5-12(10)30/h8,10,12,30H,3-7H2,1-2H3,(H2,24,32)(H,25,26,27)
InChIKeyLTQPBZYZNIXMLC-UHFFFAOYSA-N
XLogP2.26
TPSA136.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-4-[(2-hydroxycyclopentyl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-4-[(2-hydroxycyclopentyl)amino]pyrimidine-5-carboxamide (CID 24937562) is 2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-4-[(2-hydroxycyclopentyl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-4-[(2-hydroxycyclopentyl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-4-[(2-hydroxycyclopentyl)amino]pyrimidine-5-carboxamide is CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ncc(C(N)=O)c(NC4CCCC4O)n3)c2C1.
What is the InChIKey of 2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-4-[(2-hydroxycyclopentyl)amino]pyrimidine-5-carboxamide?
The InChIKey is LTQPBZYZNIXMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6O3/c1-19(2)6-11-14(13(31)7-19)15(20(21,22)23)28-29(11)18-25-8-9(16(24)32)17(27-18)26-10-4-3-5-12(10)30/h8,10,12,30H,3-7H2,1-2H3,(H2,24,32)(H,25,26,27).
What are the key properties of 2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-4-[(2-hydroxycyclopentyl)amino]pyrimidine-5-carboxamide?
2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-4-[(2-hydroxycyclopentyl)amino]pyrimidine-5-carboxamide has a molecular weight of 452.44 g/mol, XLogP of 2.26, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-4-[(2-hydroxycyclopentyl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 24937562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).