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

C20H21F3N6O2 — CID 24937685

IUPAC4-(cyclopent-3-en-1-ylamino)-2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrimidine-5-carboxamide
SMILESCC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ncc(C(N)=O)c(NC4CC=CC4)n3)c2C1
InChIInChI=1S/C20H21F3N6O2/c1-19(2)7-12-14(13(30)8-19)15(20(21,22)23)28-29(12)18-25-9-11(16(24)31)17(27-18)26-10-5-3-4-6-10/h3-4,9-10H,5-8H2,1-2H3,(H2,24,31)(H,25,26,27)
InChIKeyPOVSIKNIMXOIAW-UHFFFAOYSA-N
MW434.42 g/mol
LogP3.07
Rot. Bonds4

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

4-(cyclopent-3-en-1-ylamino)-2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrimidine-5-carboxamide (PubChem CID 24937685) has the molecular formula C20H21F3N6O2 and a molecular weight of 434.42 g/mol. Its IUPAC name is 4-(cyclopent-3-en-1-ylamino)-2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(cyclopent-3-en-1-ylamino)-2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrimidine-5-carboxamide
PubChem CID24937685
Molecular FormulaC20H21F3N6O2
Molecular Weight434.42 g/mol
Exact Mass434.17
IUPAC Name4-(cyclopent-3-en-1-ylamino)-2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrimidine-5-carboxamide
SMILESCC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ncc(C(N)=O)c(NC4CC=CC4)n3)c2C1
InChIInChI=1S/C20H21F3N6O2/c1-19(2)7-12-14(13(30)8-19)15(20(21,22)23)28-29(12)18-25-9-11(16(24)31)17(27-18)26-10-5-3-4-6-10/h3-4,9-10H,5-8H2,1-2H3,(H2,24,31)(H,25,26,27)
InChIKeyPOVSIKNIMXOIAW-UHFFFAOYSA-N
XLogP3.07
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopent-3-en-1-ylamino)-2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of 4-(cyclopent-3-en-1-ylamino)-2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrimidine-5-carboxamide (CID 24937685) is 4-(cyclopent-3-en-1-ylamino)-2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(cyclopent-3-en-1-ylamino)-2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(cyclopent-3-en-1-ylamino)-2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrimidine-5-carboxamide is CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ncc(C(N)=O)c(NC4CC=CC4)n3)c2C1.
What is the InChIKey of 4-(cyclopent-3-en-1-ylamino)-2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrimidine-5-carboxamide?
The InChIKey is POVSIKNIMXOIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O2/c1-19(2)7-12-14(13(30)8-19)15(20(21,22)23)28-29(12)18-25-9-11(16(24)31)17(27-18)26-10-5-3-4-6-10/h3-4,9-10H,5-8H2,1-2H3,(H2,24,31)(H,25,26,27).
What are the key properties of 4-(cyclopent-3-en-1-ylamino)-2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrimidine-5-carboxamide?
4-(cyclopent-3-en-1-ylamino)-2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrimidine-5-carboxamide has a molecular weight of 434.42 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopent-3-en-1-ylamino)-2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 24937685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).