tert-butyl 3-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]piperidine-1-carboxylate

C27H34F3N5O4 — CID 68719686

IUPACtert-butyl 3-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]piperidine-1-carboxylate
SMILESCC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(NC4CCCN(C(=O)OC(C)(C)C)C4)c3)c2C1
InChIInChI=1S/C27H34F3N5O4/c1-25(2,3)39-24(38)34-10-6-7-15(14-34)32-18-11-16(8-9-17(18)23(31)37)35-19-12-26(4,5)13-20(36)21(19)22(33-35)27(28,29)30/h8-9,11,15,32H,6-7,10,12-14H2,1-5H3,(H2,31,37)
InChIKeyDLEDQAIUQASAKW-UHFFFAOYSA-N
MW549.59 g/mol
LogP4.96
Rot. Bonds4

About tert-butyl 3-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]piperidine-1-carboxylate

tert-butyl 3-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]piperidine-1-carboxylate (PubChem CID 68719686) has the molecular formula C27H34F3N5O4 and a molecular weight of 549.59 g/mol. Its IUPAC name is tert-butyl 3-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]piperidine-1-carboxylate
PubChem CID68719686
Molecular FormulaC27H34F3N5O4
Molecular Weight549.59 g/mol
Exact Mass549.26
IUPAC Nametert-butyl 3-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]piperidine-1-carboxylate
SMILESCC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(NC4CCCN(C(=O)OC(C)(C)C)C4)c3)c2C1
InChIInChI=1S/C27H34F3N5O4/c1-25(2,3)39-24(38)34-10-6-7-15(14-34)32-18-11-16(8-9-17(18)23(31)37)35-19-12-26(4,5)13-20(36)21(19)22(33-35)27(28,29)30/h8-9,11,15,32H,6-7,10,12-14H2,1-5H3,(H2,31,37)
InChIKeyDLEDQAIUQASAKW-UHFFFAOYSA-N
XLogP4.96
TPSA119.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.59
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]piperidine-1-carboxylate with MolForge

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Related Compounds

Snx-5422
CID 44195571
4-(6,6-dimethyl-4-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)-2-((1r,4r)-4-hydroxycyclohexylamino)benzamide
CID 24772860
2-(Oxan-4-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 11854171
2-(Cyclopent-3-en-1-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 11854433
2-(Cyclopropylmethylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 11857078
2-(Cyclobutylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 11857083
4-(3-(difluoromethyl)-6,6-dimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indazol-1-yl)-2-(trans-4-hydroxycyclohexylamino)benzamide
CID 44190654
4-(3-Difluoromethyl-6,6-dimethyl-4-oxo-4,5,6,7-tetrahydroindazol-1-yl)-2-(tetrahydro-thiopyran-4-ylamino)-benzamide
CID 44190657
2-(2-Methylsulfanylethylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 44190741
2-(1-Methoxypropan-2-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 44190742
4-[6,6-Dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]benzamide
CID 44190743
2-(1,3-Dimethoxypropan-2-ylamino)-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide
CID 44190841

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]piperidine-1-carboxylate (CID 68719686) is tert-butyl 3-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]piperidine-1-carboxylate is CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(NC4CCCN(C(=O)OC(C)(C)C)C4)c3)c2C1.
What is the InChIKey of tert-butyl 3-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]piperidine-1-carboxylate?
The InChIKey is DLEDQAIUQASAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N5O4/c1-25(2,3)39-24(38)34-10-6-7-15(14-34)32-18-11-16(8-9-17(18)23(31)37)35-19-12-26(4,5)13-20(36)21(19)22(33-35)27(28,29)30/h8-9,11,15,32H,6-7,10,12-14H2,1-5H3,(H2,31,37).
What are the key properties of tert-butyl 3-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]piperidine-1-carboxylate?
tert-butyl 3-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]piperidine-1-carboxylate has a molecular weight of 549.59 g/mol, XLogP of 4.96, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]piperidine-1-carboxylate is sourced from PubChem (CID 68719686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).