tert-butyl 2-[6-cyclopropyl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-1,7-dioxopyrido[3,4-d]pyridazin-8-yl]pyrrolidine-1-carboxylate

C30H36F3N5O4 — CID 174223713

IUPACtert-butyl 2-[6-cyclopropyl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-1,7-dioxopyrido[3,4-d]pyridazin-8-yl]pyrrolidine-1-carboxylate
SMILESCc1c(C(C)Nc2nn(C)c(=O)c3c(C4CCCN4C(=O)OC(C)(C)C)c(=O)n(C4CC4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C30H36F3N5O4/c1-16-19(9-7-10-21(16)30(31,32)33)17(2)34-25-20-15-38(18-12-13-18)27(40)24(23(20)26(39)36(6)35-25)22-11-8-14-37(22)28(41)42-29(3,4)5/h7,9-10,15,17-18,22H,8,11-14H2,1-6H3,(H,34,35)
InChIKeyAEWGBNGYDXBAJP-UHFFFAOYSA-N
MW587.64 g/mol
LogP6.00
Rot. Bonds5

About tert-butyl 2-[6-cyclopropyl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-1,7-dioxopyrido[3,4-d]pyridazin-8-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[6-cyclopropyl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-1,7-dioxopyrido[3,4-d]pyridazin-8-yl]pyrrolidine-1-carboxylate (PubChem CID 174223713) has the molecular formula C30H36F3N5O4 and a molecular weight of 587.64 g/mol. Its IUPAC name is tert-butyl 2-[6-cyclopropyl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-1,7-dioxopyrido[3,4-d]pyridazin-8-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[6-cyclopropyl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-1,7-dioxopyrido[3,4-d]pyridazin-8-yl]pyrrolidine-1-carboxylate
PubChem CID174223713
Molecular FormulaC30H36F3N5O4
Molecular Weight587.64 g/mol
Exact Mass587.27
IUPAC Nametert-butyl 2-[6-cyclopropyl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-1,7-dioxopyrido[3,4-d]pyridazin-8-yl]pyrrolidine-1-carboxylate
SMILESCc1c(C(C)Nc2nn(C)c(=O)c3c(C4CCCN4C(=O)OC(C)(C)C)c(=O)n(C4CC4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C30H36F3N5O4/c1-16-19(9-7-10-21(16)30(31,32)33)17(2)34-25-20-15-38(18-12-13-18)27(40)24(23(20)26(39)36(6)35-25)22-11-8-14-37(22)28(41)42-29(3,4)5/h7,9-10,15,17-18,22H,8,11-14H2,1-6H3,(H,34,35)
InChIKeyAEWGBNGYDXBAJP-UHFFFAOYSA-N
XLogP6.00
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.64
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[6-cyclopropyl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-1,7-dioxopyrido[3,4-d]pyridazin-8-yl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

8-chloro-6-cyclopropyl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[3,4-d]pyridazine-1,7-dione
CID 174223980
2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-6H-pyrido[3,4-d]pyridazine-1,7-dione
CID 175803390
tert-butyl 2-(2-propan-2-ylphenyl)pyrrolidine-1-carboxylate
CID 155600402
tert-butyl (2R)-2-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 35704649
tert-butyl (2S)-2-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]pyrrolidine-1-carboxylate
CID 57117364
N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide
CID 175949853
tert-butyl (2S)-2-[(2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 797692
4-[[(1S)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione
CID 170776048
tert-butyl 2-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylate
CID 118677937
tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane
CID 144843357
2-(3-chlorophenoxy)-2-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one
CID 126787823
tert-butyl (2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidine-1-carboxylate
CID 99978628

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-cyclopropyl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-1,7-dioxopyrido[3,4-d]pyridazin-8-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[6-cyclopropyl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-1,7-dioxopyrido[3,4-d]pyridazin-8-yl]pyrrolidine-1-carboxylate (CID 174223713) is tert-butyl 2-[6-cyclopropyl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-1,7-dioxopyrido[3,4-d]pyridazin-8-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[6-cyclopropyl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-1,7-dioxopyrido[3,4-d]pyridazin-8-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[6-cyclopropyl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-1,7-dioxopyrido[3,4-d]pyridazin-8-yl]pyrrolidine-1-carboxylate is Cc1c(C(C)Nc2nn(C)c(=O)c3c(C4CCCN4C(=O)OC(C)(C)C)c(=O)n(C4CC4)cc23)cccc1C(F)(F)F.
What is the InChIKey of tert-butyl 2-[6-cyclopropyl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-1,7-dioxopyrido[3,4-d]pyridazin-8-yl]pyrrolidine-1-carboxylate?
The InChIKey is AEWGBNGYDXBAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N5O4/c1-16-19(9-7-10-21(16)30(31,32)33)17(2)34-25-20-15-38(18-12-13-18)27(40)24(23(20)26(39)36(6)35-25)22-11-8-14-37(22)28(41)42-29(3,4)5/h7,9-10,15,17-18,22H,8,11-14H2,1-6H3,(H,34,35).
What are the key properties of tert-butyl 2-[6-cyclopropyl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-1,7-dioxopyrido[3,4-d]pyridazin-8-yl]pyrrolidine-1-carboxylate?
tert-butyl 2-[6-cyclopropyl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-1,7-dioxopyrido[3,4-d]pyridazin-8-yl]pyrrolidine-1-carboxylate has a molecular weight of 587.64 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-cyclopropyl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-1,7-dioxopyrido[3,4-d]pyridazin-8-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 174223713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).