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

C19H21F3N6O3 — CID 24937440

IUPAC2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-4-(oxolan-3-ylamino)pyrimidine-5-carboxamide
SMILESCC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ncc(C(N)=O)c(NC4CCOC4)n3)c2C1
InChIInChI=1S/C19H21F3N6O3/c1-18(2)5-11-13(12(29)6-18)14(19(20,21)22)27-28(11)17-24-7-10(15(23)30)16(26-17)25-9-3-4-31-8-9/h7,9H,3-6,8H2,1-2H3,(H2,23,30)(H,24,25,26)
InChIKeyGIAGKEVPPJTNFG-UHFFFAOYSA-N
MW438.41 g/mol
LogP2.14
Rot. Bonds4

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

2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-4-(oxolan-3-ylamino)pyrimidine-5-carboxamide (PubChem CID 24937440) has the molecular formula C19H21F3N6O3 and a molecular weight of 438.41 g/mol. Its IUPAC name is 2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-4-(oxolan-3-ylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-4-(oxolan-3-ylamino)pyrimidine-5-carboxamide
PubChem CID24937440
Molecular FormulaC19H21F3N6O3
Molecular Weight438.41 g/mol
Exact Mass438.16
IUPAC Name2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-4-(oxolan-3-ylamino)pyrimidine-5-carboxamide
SMILESCC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ncc(C(N)=O)c(NC4CCOC4)n3)c2C1
InChIInChI=1S/C19H21F3N6O3/c1-18(2)5-11-13(12(29)6-18)14(19(20,21)22)27-28(11)17-24-7-10(15(23)30)16(26-17)25-9-3-4-31-8-9/h7,9H,3-6,8H2,1-2H3,(H2,23,30)(H,24,25,26)
InChIKeyGIAGKEVPPJTNFG-UHFFFAOYSA-N
XLogP2.14
TPSA125.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[[5-Carbamoyl-2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrimidin-4-yl]amino]cyclohexyl] 2-aminoacetate
CID 24936422
[2-[[3-Carbamoyl-6-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrazin-2-yl]amino]cyclohexyl] 2-aminoacetate
CID 24936551
2-[6,6-Dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-4-(oxan-4-ylamino)pyrimidine-5-carboxamide
CID 24937441
2-[6,6-Dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 24937560
2-[6,6-Dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-4-[(2-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 24937561
2-[6,6-Dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-4-[(2-hydroxycyclopentyl)amino]pyrimidine-5-carboxamide
CID 24937562
[4-[[5-Carbamoyl-2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrimidin-4-yl]amino]cyclohexyl] 2-aminoacetate
CID 24937563
4-(Cyclopropylmethylamino)-2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrimidine-5-carboxamide
CID 24937564
[2-[[5-Carbamoyl-2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrimidin-4-yl]amino]cyclopentyl] 2-aminoacetate
CID 24937684
4-(Cyclopent-3-en-1-ylamino)-2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrimidine-5-carboxamide
CID 24937685
5-[6,6-Dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-(oxolan-3-ylamino)pyrazine-2-carboxamide
CID 24937686
5-[6,6-Dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-(oxan-4-ylamino)pyrazine-2-carboxamide
CID 24937687

Frequently Asked Questions

What is the IUPAC name of 2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-4-(oxolan-3-ylamino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-4-(oxolan-3-ylamino)pyrimidine-5-carboxamide (CID 24937440) is 2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-4-(oxolan-3-ylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-4-(oxolan-3-ylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-4-(oxolan-3-ylamino)pyrimidine-5-carboxamide is CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ncc(C(N)=O)c(NC4CCOC4)n3)c2C1.
What is the InChIKey of 2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-4-(oxolan-3-ylamino)pyrimidine-5-carboxamide?
The InChIKey is GIAGKEVPPJTNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6O3/c1-18(2)5-11-13(12(29)6-18)14(19(20,21)22)27-28(11)17-24-7-10(15(23)30)16(26-17)25-9-3-4-31-8-9/h7,9H,3-6,8H2,1-2H3,(H2,23,30)(H,24,25,26).
What are the key properties of 2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-4-(oxolan-3-ylamino)pyrimidine-5-carboxamide?
2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-4-(oxolan-3-ylamino)pyrimidine-5-carboxamide has a molecular weight of 438.41 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 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-(oxolan-3-ylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 24937440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).