tert-butyl 3-[2-[4-(1,1-difluoroethoxy)anilino]-3-(2-ethylbutanimidoyl)-4-pyridinyl]azetidine-1-carboxylate;2-fluoro-4-methylhex-1-en-3-one

C34H47F3N4O4 — CID 168906367

IUPACtert-butyl 3-[2-[4-(1,1-difluoroethoxy)anilino]-3-(2-ethylbutanimidoyl)-4-pyridinyl]azetidine-1-carboxylate;2-fluoro-4-methylhex-1-en-3-one
SMILESC=C(F)C(=O)C(C)CC.[H]/N=C(/c1c(C2CN(C(=O)OC(C)(C)C)C2)ccnc1Nc1ccc(OC(C)(F)F)cc1)C(CC)CC
InChIInChI=1S/C27H36F2N4O3.C7H11FO/c1-7-17(8-2)23(30)22-21(18-15-33(16-18)25(34)36-26(3,4)5)13-14-31-24(22)32-19-9-11-20(12-10-19)35-27(6,28)29;1-4-5(2)7(9)6(3)8/h9-14,17-18,30H,7-8,15-16H2,1-6H3,(H,31,32);5H,3-4H2,1-2H3/b30-23+;
InChIKeyQPPFZVVXXCKPQA-LMRTZVMQSA-N
MW632.77 g/mol
LogP9.04
Rot. Bonds12

About tert-butyl 3-[2-[4-(1,1-difluoroethoxy)anilino]-3-(2-ethylbutanimidoyl)-4-pyridinyl]azetidine-1-carboxylate;2-fluoro-4-methylhex-1-en-3-one

tert-butyl 3-[2-[4-(1,1-difluoroethoxy)anilino]-3-(2-ethylbutanimidoyl)-4-pyridinyl]azetidine-1-carboxylate;2-fluoro-4-methylhex-1-en-3-one (PubChem CID 168906367) has the molecular formula C34H47F3N4O4 and a molecular weight of 632.77 g/mol. Its IUPAC name is tert-butyl 3-[2-[4-(1,1-difluoroethoxy)anilino]-3-(2-ethylbutanimidoyl)-4-pyridinyl]azetidine-1-carboxylate;2-fluoro-4-methylhex-1-en-3-one.

Molecular Properties

Compound Nametert-butyl 3-[2-[4-(1,1-difluoroethoxy)anilino]-3-(2-ethylbutanimidoyl)-4-pyridinyl]azetidine-1-carboxylate;2-fluoro-4-methylhex-1-en-3-one
PubChem CID168906367
Molecular FormulaC34H47F3N4O4
Molecular Weight632.77 g/mol
Exact Mass632.35
IUPAC Nametert-butyl 3-[2-[4-(1,1-difluoroethoxy)anilino]-3-(2-ethylbutanimidoyl)-4-pyridinyl]azetidine-1-carboxylate;2-fluoro-4-methylhex-1-en-3-one
SMILESC=C(F)C(=O)C(C)CC.[H]/N=C(/c1c(C2CN(C(=O)OC(C)(C)C)C2)ccnc1Nc1ccc(OC(C)(F)F)cc1)C(CC)CC
InChIInChI=1S/C27H36F2N4O3.C7H11FO/c1-7-17(8-2)23(30)22-21(18-15-33(16-18)25(34)36-26(3,4)5)13-14-31-24(22)32-19-9-11-20(12-10-19)35-27(6,28)29;1-4-5(2)7(9)6(3)8/h9-14,17-18,30H,7-8,15-16H2,1-6H3,(H,31,32);5H,3-4H2,1-2H3/b30-23+;
InChIKeyQPPFZVVXXCKPQA-LMRTZVMQSA-N
XLogP9.04
TPSA104.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.77
LogP ≤ 59.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(2Z,4Z)-5-[(Z)-1-[4-(1,1-difluoroethoxy)anilino]prop-1-enyl]-7-ethyl-6-iminonona-2,4-dien-4-yl]azetidin-3-yl]ethanol;2-fluoro-4-methylhex-1-en-3-one;propane
CID 168906371
tert-butyl 3-[2-[2-chloro-4-(trifluoromethyl)anilino]-4-ethylpyridine-3-carboximidoyl]azetidine-1-carboxylate
CID 168906025
tert-butyl 3-[2-(anilino)-4-ethynylpyridine-3-carboximidoyl]azetidine-1-carboxylate;difluoromethylphosphane;uranium(2+)
CID 168906219
hex-1-en-3-one;2-[1-[3-propanimidoyl-2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]azetidin-3-yl]propan-2-ol
CID 168905786
tert-butyl 3-[4-(1,1,2-trifluoropropan-2-yloxy)phenyl]azetidine-1-carboxylate
CID 175461867
tert-butyl 3-[[3-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazin-2-yl]amino]azetidine-1-carboxylate
CID 172634971
tert-butyl 4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperidine-1-carboxylate
CID 170172496
tert-butyl 3-[4-[(2-chloroacetyl)amino]phenoxy]azetidine-1-carboxylate
CID 166429078
tert-butyl 3-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]azetidine-1-carboxylate
CID 170734136
tert-butyl 3-(2-phenylphenyl)azetidine-1-carboxylate
CID 153372613
4-N-cyclobutyl-3-[(E)-hex-3-en-3-yl]-4-N-methyl-2-N-[4-(trifluoromethoxy)phenyl]pyridine-2,4-diamine
CID 168905997
tert-butyl 4-[4-(3-ethoxycarbonylpentylamino)-2-fluorophenyl]piperidine-1-carboxylate
CID 170073420

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[4-(1,1-difluoroethoxy)anilino]-3-(2-ethylbutanimidoyl)-4-pyridinyl]azetidine-1-carboxylate;2-fluoro-4-methylhex-1-en-3-one?
The IUPAC name of tert-butyl 3-[2-[4-(1,1-difluoroethoxy)anilino]-3-(2-ethylbutanimidoyl)-4-pyridinyl]azetidine-1-carboxylate;2-fluoro-4-methylhex-1-en-3-one (CID 168906367) is tert-butyl 3-[2-[4-(1,1-difluoroethoxy)anilino]-3-(2-ethylbutanimidoyl)-4-pyridinyl]azetidine-1-carboxylate;2-fluoro-4-methylhex-1-en-3-one.
What is the SMILES notation for tert-butyl 3-[2-[4-(1,1-difluoroethoxy)anilino]-3-(2-ethylbutanimidoyl)-4-pyridinyl]azetidine-1-carboxylate;2-fluoro-4-methylhex-1-en-3-one?
The canonical SMILES for tert-butyl 3-[2-[4-(1,1-difluoroethoxy)anilino]-3-(2-ethylbutanimidoyl)-4-pyridinyl]azetidine-1-carboxylate;2-fluoro-4-methylhex-1-en-3-one is C=C(F)C(=O)C(C)CC.[H]/N=C(/c1c(C2CN(C(=O)OC(C)(C)C)C2)ccnc1Nc1ccc(OC(C)(F)F)cc1)C(CC)CC.
What is the InChIKey of tert-butyl 3-[2-[4-(1,1-difluoroethoxy)anilino]-3-(2-ethylbutanimidoyl)-4-pyridinyl]azetidine-1-carboxylate;2-fluoro-4-methylhex-1-en-3-one?
The InChIKey is QPPFZVVXXCKPQA-LMRTZVMQSA-N. The full InChI is InChI=1S/C27H36F2N4O3.C7H11FO/c1-7-17(8-2)23(30)22-21(18-15-33(16-18)25(34)36-26(3,4)5)13-14-31-24(22)32-19-9-11-20(12-10-19)35-27(6,28)29;1-4-5(2)7(9)6(3)8/h9-14,17-18,30H,7-8,15-16H2,1-6H3,(H,31,32);5H,3-4H2,1-2H3/b30-23+;.
What are the key properties of tert-butyl 3-[2-[4-(1,1-difluoroethoxy)anilino]-3-(2-ethylbutanimidoyl)-4-pyridinyl]azetidine-1-carboxylate;2-fluoro-4-methylhex-1-en-3-one?
tert-butyl 3-[2-[4-(1,1-difluoroethoxy)anilino]-3-(2-ethylbutanimidoyl)-4-pyridinyl]azetidine-1-carboxylate;2-fluoro-4-methylhex-1-en-3-one has a molecular weight of 632.77 g/mol, XLogP of 9.04, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[4-(1,1-difluoroethoxy)anilino]-3-(2-ethylbutanimidoyl)-4-pyridinyl]azetidine-1-carboxylate;2-fluoro-4-methylhex-1-en-3-one is sourced from PubChem (CID 168906367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).