tert-butyl 3-[4-[2-[2-fluoro-N-methyl-6-[methyl-[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carbonyl]amino]anilino]ethyl]piperazin-1-yl]azetidine-1-carboxylate

C34H45F4N7O4 — CID 170257892

IUPACtert-butyl 3-[4-[2-[2-fluoro-N-methyl-6-[methyl-[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carbonyl]amino]anilino]ethyl]piperazin-1-yl]azetidine-1-carboxylate
SMILESCc1cc(C(F)(F)F)cc(N2C(=O)CCC2C(=O)N(C)c2cccc(F)c2N(C)CCN2CCN(C3CN(C(=O)OC(C)(C)C)C3)CC2)n1
InChIInChI=1S/C34H45F4N7O4/c1-22-18-23(34(36,37)38)19-28(39-22)45-27(10-11-29(45)46)31(47)41(6)26-9-7-8-25(35)30(26)40(5)12-13-42-14-16-43(17-15-42)24-20-44(21-24)32(48)49-33(2,3)4/h7-9,18-19,24,27H,10-17,20-21H2,1-6H3
InChIKeyZCHPRZMEHWBTBF-UHFFFAOYSA-N
MW691.77 g/mol
LogP4.38
Rot. Bonds8

About tert-butyl 3-[4-[2-[2-fluoro-N-methyl-6-[methyl-[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carbonyl]amino]anilino]ethyl]piperazin-1-yl]azetidine-1-carboxylate

tert-butyl 3-[4-[2-[2-fluoro-N-methyl-6-[methyl-[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carbonyl]amino]anilino]ethyl]piperazin-1-yl]azetidine-1-carboxylate (PubChem CID 170257892) has the molecular formula C34H45F4N7O4 and a molecular weight of 691.77 g/mol. Its IUPAC name is tert-butyl 3-[4-[2-[2-fluoro-N-methyl-6-[methyl-[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carbonyl]amino]anilino]ethyl]piperazin-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[2-[2-fluoro-N-methyl-6-[methyl-[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carbonyl]amino]anilino]ethyl]piperazin-1-yl]azetidine-1-carboxylate
PubChem CID170257892
Molecular FormulaC34H45F4N7O4
Molecular Weight691.77 g/mol
Exact Mass691.35
IUPAC Nametert-butyl 3-[4-[2-[2-fluoro-N-methyl-6-[methyl-[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carbonyl]amino]anilino]ethyl]piperazin-1-yl]azetidine-1-carboxylate
SMILESCc1cc(C(F)(F)F)cc(N2C(=O)CCC2C(=O)N(C)c2cccc(F)c2N(C)CCN2CCN(C3CN(C(=O)OC(C)(C)C)C3)CC2)n1
InChIInChI=1S/C34H45F4N7O4/c1-22-18-23(34(36,37)38)19-28(39-22)45-27(10-11-29(45)46)31(47)41(6)26-9-7-8-25(35)30(26)40(5)12-13-42-14-16-43(17-15-42)24-20-44(21-24)32(48)49-33(2,3)4/h7-9,18-19,24,27H,10-17,20-21H2,1-6H3
InChIKeyZCHPRZMEHWBTBF-UHFFFAOYSA-N
XLogP4.38
TPSA92.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.77
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-fluoro-6-[[(2S,3S)-3-(hydroxymethyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carbonyl]-methylamino]phenyl]carbamic acid
CID 170157318
(4S)-N-(3-chloro-2,4-difluorophenyl)-1-[3-[(3S)-3-fluoropyrrolidin-1-yl]-2-hydroxypropyl]-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide
CID 156637437
tert-butyl 3-[4-(2-hydroxyethyl)piperazin-1-yl]azetidine-1-carboxylate
CID 170749015
tert-butyl (2R)-4-[2-[(3aR,11aS)-6-chloro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,11-dioxo-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocin-5-yl]ethyl]-2-methylpiperazine-1-carboxylate
CID 172550618
tert-butyl 8-[6-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 155733544
N-methyl-N-(3-methylphenyl)-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxo-1,3-oxazolidine-4-carboxamide
CID 156637482
tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-oxoimidazolidine-1-carboxylate
CID 168966846
N-(3-chloro-4-fluorophenyl)-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrolo[3,2-b]pyridine-2-carboxamide
CID 171484478
tert-butyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 87318112
(3aR,11aS)-5-[2-[(8aR)-1'-prop-2-enoylspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]ethyl]-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione
CID 176826955
N-(3-chloro-4-fluorophenyl)-4-[(dimethylamino)methyl]-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide
CID 165157795
N-(3-chloro-4-fluorophenyl)-2-(hydroxyamino)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4,5-dihydroimidazole-4-carboxamide
CID 171477839

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[2-[2-fluoro-N-methyl-6-[methyl-[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carbonyl]amino]anilino]ethyl]piperazin-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[2-[2-fluoro-N-methyl-6-[methyl-[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carbonyl]amino]anilino]ethyl]piperazin-1-yl]azetidine-1-carboxylate (CID 170257892) is tert-butyl 3-[4-[2-[2-fluoro-N-methyl-6-[methyl-[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carbonyl]amino]anilino]ethyl]piperazin-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[2-[2-fluoro-N-methyl-6-[methyl-[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carbonyl]amino]anilino]ethyl]piperazin-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[2-[2-fluoro-N-methyl-6-[methyl-[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carbonyl]amino]anilino]ethyl]piperazin-1-yl]azetidine-1-carboxylate is Cc1cc(C(F)(F)F)cc(N2C(=O)CCC2C(=O)N(C)c2cccc(F)c2N(C)CCN2CCN(C3CN(C(=O)OC(C)(C)C)C3)CC2)n1.
What is the InChIKey of tert-butyl 3-[4-[2-[2-fluoro-N-methyl-6-[methyl-[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carbonyl]amino]anilino]ethyl]piperazin-1-yl]azetidine-1-carboxylate?
The InChIKey is ZCHPRZMEHWBTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45F4N7O4/c1-22-18-23(34(36,37)38)19-28(39-22)45-27(10-11-29(45)46)31(47)41(6)26-9-7-8-25(35)30(26)40(5)12-13-42-14-16-43(17-15-42)24-20-44(21-24)32(48)49-33(2,3)4/h7-9,18-19,24,27H,10-17,20-21H2,1-6H3.
What are the key properties of tert-butyl 3-[4-[2-[2-fluoro-N-methyl-6-[methyl-[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carbonyl]amino]anilino]ethyl]piperazin-1-yl]azetidine-1-carboxylate?
tert-butyl 3-[4-[2-[2-fluoro-N-methyl-6-[methyl-[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carbonyl]amino]anilino]ethyl]piperazin-1-yl]azetidine-1-carboxylate has a molecular weight of 691.77 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[2-[2-fluoro-N-methyl-6-[methyl-[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carbonyl]amino]anilino]ethyl]piperazin-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 170257892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).