[2-[[5-carbamoyl-2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrimidin-4-yl]amino]cyclopentyl] 2-aminoacetate

C22H26F3N7O4 — CID 24937684

IUPAC[2-[[5-carbamoyl-2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrimidin-4-yl]amino]cyclopentyl] 2-aminoacetate
SMILESCC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ncc(C(N)=O)c(NC4CCCC4OC(=O)CN)n3)c2C1
InChIInChI=1S/C22H26F3N7O4/c1-21(2)6-12-16(13(33)7-21)17(22(23,24)25)31-32(12)20-28-9-10(18(27)35)19(30-20)29-11-4-3-5-14(11)36-15(34)8-26/h9,11,14H,3-8,26H2,1-2H3,(H2,27,35)(H,28,29,30)
InChIKeyLRVRIIKECGXNDG-UHFFFAOYSA-N
MW509.49 g/mol
LogP1.77
Rot. Bonds6

About [2-[[5-carbamoyl-2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrimidin-4-yl]amino]cyclopentyl] 2-aminoacetate

[2-[[5-carbamoyl-2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrimidin-4-yl]amino]cyclopentyl] 2-aminoacetate (PubChem CID 24937684) has the molecular formula C22H26F3N7O4 and a molecular weight of 509.49 g/mol. Its IUPAC name is [2-[[5-carbamoyl-2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrimidin-4-yl]amino]cyclopentyl] 2-aminoacetate.

Molecular Properties

Compound Name[2-[[5-carbamoyl-2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrimidin-4-yl]amino]cyclopentyl] 2-aminoacetate
PubChem CID24937684
Molecular FormulaC22H26F3N7O4
Molecular Weight509.49 g/mol
Exact Mass509.20
IUPAC Name[2-[[5-carbamoyl-2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrimidin-4-yl]amino]cyclopentyl] 2-aminoacetate
SMILESCC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ncc(C(N)=O)c(NC4CCCC4OC(=O)CN)n3)c2C1
InChIInChI=1S/C22H26F3N7O4/c1-21(2)6-12-16(13(33)7-21)17(22(23,24)25)31-32(12)20-28-9-10(18(27)35)19(30-20)29-11-4-3-5-14(11)36-15(34)8-26/h9,11,14H,3-8,26H2,1-2H3,(H2,27,35)(H,28,29,30)
InChIKeyLRVRIIKECGXNDG-UHFFFAOYSA-N
XLogP1.77
TPSA168.11 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.49
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [2-[[5-carbamoyl-2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrimidin-4-yl]amino]cyclopentyl] 2-aminoacetate with MolForge

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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-(oxolan-3-ylamino)pyrimidine-5-carboxamide
CID 24937440
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
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-[[5-carbamoyl-2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrimidin-4-yl]amino]cyclopentyl] 2-aminoacetate?
The IUPAC name of [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) is [2-[[5-carbamoyl-2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrimidin-4-yl]amino]cyclopentyl] 2-aminoacetate.
What is the SMILES notation for [2-[[5-carbamoyl-2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrimidin-4-yl]amino]cyclopentyl] 2-aminoacetate?
The canonical SMILES for [2-[[5-carbamoyl-2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrimidin-4-yl]amino]cyclopentyl] 2-aminoacetate is CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ncc(C(N)=O)c(NC4CCCC4OC(=O)CN)n3)c2C1.
What is the InChIKey of [2-[[5-carbamoyl-2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrimidin-4-yl]amino]cyclopentyl] 2-aminoacetate?
The InChIKey is LRVRIIKECGXNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N7O4/c1-21(2)6-12-16(13(33)7-21)17(22(23,24)25)31-32(12)20-28-9-10(18(27)35)19(30-20)29-11-4-3-5-14(11)36-15(34)8-26/h9,11,14H,3-8,26H2,1-2H3,(H2,27,35)(H,28,29,30).
What are the key properties of [2-[[5-carbamoyl-2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrimidin-4-yl]amino]cyclopentyl] 2-aminoacetate?
[2-[[5-carbamoyl-2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrimidin-4-yl]amino]cyclopentyl] 2-aminoacetate has a molecular weight of 509.49 g/mol, XLogP of 1.77, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-carbamoyl-2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrimidin-4-yl]amino]cyclopentyl] 2-aminoacetate is sourced from PubChem (CID 24937684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).