tert-butyl N-[2-[4-[1-[(3-methyl-2-pyridinyl)methylamino]ethenyl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate

C20H26F3N5O2 — CID 129067334

IUPACtert-butyl N-[2-[4-[1-[(3-methyl-2-pyridinyl)methylamino]ethenyl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate
SMILESC=C(NCc1ncccc1C)c1cn(CCNC(=O)OC(C)(C)C)nc1C(F)(F)F
InChIInChI=1S/C20H26F3N5O2/c1-13-7-6-8-24-16(13)11-26-14(2)15-12-28(27-17(15)20(21,22)23)10-9-25-18(29)30-19(3,4)5/h6-8,12,26H,2,9-11H2,1,3-5H3,(H,25,29)
InChIKeyIZMOYMHMYMUQGQ-UHFFFAOYSA-N
MW425.46 g/mol
LogP3.89
Rot. Bonds7

About tert-butyl N-[2-[4-[1-[(3-methyl-2-pyridinyl)methylamino]ethenyl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate

tert-butyl N-[2-[4-[1-[(3-methyl-2-pyridinyl)methylamino]ethenyl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate (PubChem CID 129067334) has the molecular formula C20H26F3N5O2 and a molecular weight of 425.46 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[1-[(3-methyl-2-pyridinyl)methylamino]ethenyl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[1-[(3-methyl-2-pyridinyl)methylamino]ethenyl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate
PubChem CID129067334
Molecular FormulaC20H26F3N5O2
Molecular Weight425.46 g/mol
Exact Mass425.20
IUPAC Nametert-butyl N-[2-[4-[1-[(3-methyl-2-pyridinyl)methylamino]ethenyl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate
SMILESC=C(NCc1ncccc1C)c1cn(CCNC(=O)OC(C)(C)C)nc1C(F)(F)F
InChIInChI=1S/C20H26F3N5O2/c1-13-7-6-8-24-16(13)11-26-14(2)15-12-28(27-17(15)20(21,22)23)10-9-25-18(29)30-19(3,4)5/h6-8,12,26H,2,9-11H2,1,3-5H3,(H,25,29)
InChIKeyIZMOYMHMYMUQGQ-UHFFFAOYSA-N
XLogP3.89
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamate
CID 155895576
tert-butyl N-[2-[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-5-methylimidazol-1-yl]ethyl]carbamate
CID 129052316
2,2,2-trifluoroethyl N-[(3-methyl-2-pyridinyl)methyl]carbamate
CID 63373657
tert-butyl 2-[(3-methyl-2-pyridinyl)methylamino]acetate
CID 63305533
tert-butyl N-[2-[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]ethyl]carbamate
CID 169204008
tert-butyl N-[4-[(3-methyl-2-pyridinyl)methylamino]cyclohexyl]carbamate
CID 58997040
2-(tert-butylamino)-N-[(3-methyl-2-pyridinyl)methyl]acetamide
CID 78942030
tert-butyl N-[(2-ethyl-3-pyridinyl)methyl]carbamate
CID 118168082
N-[(3-methyl-2-pyridinyl)methyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78958341
tert-butyl N-[2-[4-[4-cyano-2-(trifluoromethyl)phenyl]pyrazol-1-yl]ethyl]carbamate
CID 170855209
tert-butyl N-[[4-[[(2-methylpyridine-3-carbonyl)amino]methyl]phenyl]methyl]carbamate
CID 142274095
tert-butyl N-(4-imidazo[4,5-b]pyridin-3-ylbutyl)carbamate
CID 23562613

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[1-[(3-methyl-2-pyridinyl)methylamino]ethenyl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[1-[(3-methyl-2-pyridinyl)methylamino]ethenyl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate (CID 129067334) is tert-butyl N-[2-[4-[1-[(3-methyl-2-pyridinyl)methylamino]ethenyl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[1-[(3-methyl-2-pyridinyl)methylamino]ethenyl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[1-[(3-methyl-2-pyridinyl)methylamino]ethenyl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate is C=C(NCc1ncccc1C)c1cn(CCNC(=O)OC(C)(C)C)nc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[2-[4-[1-[(3-methyl-2-pyridinyl)methylamino]ethenyl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate?
The InChIKey is IZMOYMHMYMUQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N5O2/c1-13-7-6-8-24-16(13)11-26-14(2)15-12-28(27-17(15)20(21,22)23)10-9-25-18(29)30-19(3,4)5/h6-8,12,26H,2,9-11H2,1,3-5H3,(H,25,29).
What are the key properties of tert-butyl N-[2-[4-[1-[(3-methyl-2-pyridinyl)methylamino]ethenyl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate?
tert-butyl N-[2-[4-[1-[(3-methyl-2-pyridinyl)methylamino]ethenyl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate has a molecular weight of 425.46 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[1-[(3-methyl-2-pyridinyl)methylamino]ethenyl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate is sourced from PubChem (CID 129067334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).