1-[3-[[4-(aminomethyl)pyrazol-1-yl]methyl]-6-(trifluoromethyl)-2-pyridinyl]ethanone;tert-butyl N-[[1-[[2-acetyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]carbamate;tert-butyl N-[[1-[[2-prop-1-en-2-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]carbamate

C50H57F9N12O6 — CID 157184529

IUPAC1-[3-[[4-(aminomethyl)pyrazol-1-yl]methyl]-6-(trifluoromethyl)-2-pyridinyl]ethanone;tert-butyl N-[[1-[[2-acetyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]carbamate;tert-butyl N-[[1-[[2-prop-1-en-2-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]carbamate
SMILESC=C(C)c1nc(C(F)(F)F)ccc1Cn1cc(CNC(=O)OC(C)(C)C)cn1.CC(=O)c1nc(C(F)(F)F)ccc1Cn1cc(CN)cn1.CC(=O)c1nc(C(F)(F)F)ccc1Cn1cc(CNC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C19H23F3N4O2.C18H21F3N4O3.C13H13F3N4O/c1-12(2)16-14(6-7-15(25-16)19(20,21)22)11-26-10-13(9-24-26)8-23-17(27)28-18(3,4)5;1-11(26)15-13(5-6-14(24-15)18(19,20)21)10-25-9-12(8-23-25)7-22-16(27)28-17(2,3)4;1-8(21)12-10(2-3-11(19-12)13(14,15)16)7-20-6-9(4-17)5-18-20/h6-7,9-10H,1,8,11H2,2-5H3,(H,23,27);5-6,8-9H,7,10H2,1-4H3,(H,22,27);2-3,5-6H,4,7,17H2,1H3
InChIKeyAOYQZRSYVDTZFU-UHFFFAOYSA-N
MW1093.07 g/mol
LogP9.98
Rot. Bonds14

About 1-[3-[[4-(aminomethyl)pyrazol-1-yl]methyl]-6-(trifluoromethyl)-2-pyridinyl]ethanone;tert-butyl N-[[1-[[2-acetyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]carbamate;tert-butyl N-[[1-[[2-prop-1-en-2-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]carbamate

1-[3-[[4-(aminomethyl)pyrazol-1-yl]methyl]-6-(trifluoromethyl)-2-pyridinyl]ethanone;tert-butyl N-[[1-[[2-acetyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]carbamate;tert-butyl N-[[1-[[2-prop-1-en-2-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]carbamate (PubChem CID 157184529) has the molecular formula C50H57F9N12O6 and a molecular weight of 1093.07 g/mol. Its IUPAC name is 1-[3-[[4-(aminomethyl)pyrazol-1-yl]methyl]-6-(trifluoromethyl)-2-pyridinyl]ethanone;tert-butyl N-[[1-[[2-acetyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]carbamate;tert-butyl N-[[1-[[2-prop-1-en-2-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]carbamate.

Molecular Properties

Compound Name1-[3-[[4-(aminomethyl)pyrazol-1-yl]methyl]-6-(trifluoromethyl)-2-pyridinyl]ethanone;tert-butyl N-[[1-[[2-acetyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]carbamate;tert-butyl N-[[1-[[2-prop-1-en-2-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]carbamate
PubChem CID157184529
Molecular FormulaC50H57F9N12O6
Molecular Weight1093.07 g/mol
Exact Mass1092.44
IUPAC Name1-[3-[[4-(aminomethyl)pyrazol-1-yl]methyl]-6-(trifluoromethyl)-2-pyridinyl]ethanone;tert-butyl N-[[1-[[2-acetyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]carbamate;tert-butyl N-[[1-[[2-prop-1-en-2-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]carbamate
SMILESC=C(C)c1nc(C(F)(F)F)ccc1Cn1cc(CNC(=O)OC(C)(C)C)cn1.CC(=O)c1nc(C(F)(F)F)ccc1Cn1cc(CN)cn1.CC(=O)c1nc(C(F)(F)F)ccc1Cn1cc(CNC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C19H23F3N4O2.C18H21F3N4O3.C13H13F3N4O/c1-12(2)16-14(6-7-15(25-16)19(20,21)22)11-26-10-13(9-24-26)8-23-17(27)28-18(3,4)5;1-11(26)15-13(5-6-14(24-15)18(19,20)21)10-25-9-12(8-23-25)7-22-16(27)28-17(2,3)4;1-8(21)12-10(2-3-11(19-12)13(14,15)16)7-20-6-9(4-17)5-18-20/h6-7,9-10H,1,8,11H2,2-5H3,(H,23,27);5-6,8-9H,7,10H2,1-4H3,(H,22,27);2-3,5-6H,4,7,17H2,1H3
InChIKeyAOYQZRSYVDTZFU-UHFFFAOYSA-N
XLogP9.98
TPSA228.95 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001093.07
LogP ≤ 59.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze 1-[3-[[4-(aminomethyl)pyrazol-1-yl]methyl]-6-(trifluoromethyl)-2-pyridinyl]ethanone;tert-butyl N-[[1-[[2-acetyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]carbamate;tert-butyl N-[[1-[[2-prop-1-en-2-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl 1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 90162485
tert-butyl 1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 124170775
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-(6-methyl-2-pyridinyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxamide
CID 142316885
[1-[[2-Acetyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylcarbamic acid
CID 146194332
tert-butyl N-[[1-[[2-acetyl-6-(trifluoromethyl)pyridin-3-yl]methyl]pyrazol-4-yl]methyl]carbamate
CID 146203555
tert-butyl 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 148903401
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2S)-4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 158267899
2,2,2-trifluoro-N-[1-oxo-1-(2-propan-2-ylpyrazolo[1,5-a]pyridin-3-yl)propan-2-yl]acetamide;2,2,2-trifluoro-N-[(2R)-1-oxo-1-(2-propan-2-ylpyrazolo[1,5-a]pyridin-3-yl)propan-2-yl]acetamide;2,2,2-trifluoro-N-[(2S)-1-oxo-1-(2-propan-2-ylpyrazolo[1,5-a]pyridin-3-yl)propan-2-yl]acetamide
CID 158799662
bis(2-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid);5-[2-[(2R)-5-[5-cyclopentyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;methane;molecular hydrogen
CID 161729885
tert-butyl N-[2-(1-methylpyrazol-4-yl)-2-[6-(trifluoromethyl)pyridin-3-yl]ethyl]carbamate;2-(1-methylpyrazol-4-yl)-2-[6-(trifluoromethyl)pyridin-3-yl]ethanamine
CID 161893890
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2S)-4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
CID 162091127
[(4aR)-6-chloro-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;tert-butyl (4aR)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate
CID 164993077

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(aminomethyl)pyrazol-1-yl]methyl]-6-(trifluoromethyl)-2-pyridinyl]ethanone;tert-butyl N-[[1-[[2-acetyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]carbamate;tert-butyl N-[[1-[[2-prop-1-en-2-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]carbamate?
The IUPAC name of 1-[3-[[4-(aminomethyl)pyrazol-1-yl]methyl]-6-(trifluoromethyl)-2-pyridinyl]ethanone;tert-butyl N-[[1-[[2-acetyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]carbamate;tert-butyl N-[[1-[[2-prop-1-en-2-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]carbamate (CID 157184529) is 1-[3-[[4-(aminomethyl)pyrazol-1-yl]methyl]-6-(trifluoromethyl)-2-pyridinyl]ethanone;tert-butyl N-[[1-[[2-acetyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]carbamate;tert-butyl N-[[1-[[2-prop-1-en-2-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]carbamate.
What is the SMILES notation for 1-[3-[[4-(aminomethyl)pyrazol-1-yl]methyl]-6-(trifluoromethyl)-2-pyridinyl]ethanone;tert-butyl N-[[1-[[2-acetyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]carbamate;tert-butyl N-[[1-[[2-prop-1-en-2-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]carbamate?
The canonical SMILES for 1-[3-[[4-(aminomethyl)pyrazol-1-yl]methyl]-6-(trifluoromethyl)-2-pyridinyl]ethanone;tert-butyl N-[[1-[[2-acetyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]carbamate;tert-butyl N-[[1-[[2-prop-1-en-2-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]carbamate is C=C(C)c1nc(C(F)(F)F)ccc1Cn1cc(CNC(=O)OC(C)(C)C)cn1.CC(=O)c1nc(C(F)(F)F)ccc1Cn1cc(CN)cn1.CC(=O)c1nc(C(F)(F)F)ccc1Cn1cc(CNC(=O)OC(C)(C)C)cn1.
What is the InChIKey of 1-[3-[[4-(aminomethyl)pyrazol-1-yl]methyl]-6-(trifluoromethyl)-2-pyridinyl]ethanone;tert-butyl N-[[1-[[2-acetyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]carbamate;tert-butyl N-[[1-[[2-prop-1-en-2-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]carbamate?
The InChIKey is AOYQZRSYVDTZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O2.C18H21F3N4O3.C13H13F3N4O/c1-12(2)16-14(6-7-15(25-16)19(20,21)22)11-26-10-13(9-24-26)8-23-17(27)28-18(3,4)5;1-11(26)15-13(5-6-14(24-15)18(19,20)21)10-25-9-12(8-23-25)7-22-16(27)28-17(2,3)4;1-8(21)12-10(2-3-11(19-12)13(14,15)16)7-20-6-9(4-17)5-18-20/h6-7,9-10H,1,8,11H2,2-5H3,(H,23,27);5-6,8-9H,7,10H2,1-4H3,(H,22,27);2-3,5-6H,4,7,17H2,1H3.
What are the key properties of 1-[3-[[4-(aminomethyl)pyrazol-1-yl]methyl]-6-(trifluoromethyl)-2-pyridinyl]ethanone;tert-butyl N-[[1-[[2-acetyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]carbamate;tert-butyl N-[[1-[[2-prop-1-en-2-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]carbamate?
1-[3-[[4-(aminomethyl)pyrazol-1-yl]methyl]-6-(trifluoromethyl)-2-pyridinyl]ethanone;tert-butyl N-[[1-[[2-acetyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]carbamate;tert-butyl N-[[1-[[2-prop-1-en-2-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]carbamate has a molecular weight of 1093.07 g/mol, XLogP of 9.98, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(aminomethyl)pyrazol-1-yl]methyl]-6-(trifluoromethyl)-2-pyridinyl]ethanone;tert-butyl N-[[1-[[2-acetyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]carbamate;tert-butyl N-[[1-[[2-prop-1-en-2-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]carbamate is sourced from PubChem (CID 157184529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).