tert-butyl 3-[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoate;[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;hydrochloride

C28H26Cl3F6N7O2 — CID 157244496

IUPACtert-butyl 3-[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoate;[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;hydrochloride
SMILESCC(C)(C)OC(=O)CCc1cc(-c2cnc(C(F)(F)F)nc2)c(Cl)cn1.Cl.NCc1cc(-c2cnc(C(F)(F)F)nc2)c(Cl)cn1
InChIInChI=1S/C17H17ClF3N3O2.C11H8ClF3N4.ClH/c1-16(2,3)26-14(25)5-4-11-6-12(13(18)9-22-11)10-7-23-15(24-8-10)17(19,20)21;12-9-5-17-7(2-16)1-8(9)6-3-18-10(19-4-6)11(13,14)15;/h6-9H,4-5H2,1-3H3;1,3-5H,2,16H2;1H
InChIKeyGWUPSARSCGMIJW-UHFFFAOYSA-N
MW712.91 g/mol
LogP7.58
Rot. Bonds6

About tert-butyl 3-[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoate;[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;hydrochloride

tert-butyl 3-[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoate;[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;hydrochloride (PubChem CID 157244496) has the molecular formula C28H26Cl3F6N7O2 and a molecular weight of 712.91 g/mol. Its IUPAC name is tert-butyl 3-[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoate;[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;hydrochloride.

Molecular Properties

Compound Nametert-butyl 3-[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoate;[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;hydrochloride
PubChem CID157244496
Molecular FormulaC28H26Cl3F6N7O2
Molecular Weight712.91 g/mol
Exact Mass711.11
IUPAC Nametert-butyl 3-[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoate;[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;hydrochloride
SMILESCC(C)(C)OC(=O)CCc1cc(-c2cnc(C(F)(F)F)nc2)c(Cl)cn1.Cl.NCc1cc(-c2cnc(C(F)(F)F)nc2)c(Cl)cn1
InChIInChI=1S/C17H17ClF3N3O2.C11H8ClF3N4.ClH/c1-16(2,3)26-14(25)5-4-11-6-12(13(18)9-22-11)10-7-23-15(24-8-10)17(19,20)21;12-9-5-17-7(2-16)1-8(9)6-3-18-10(19-4-6)11(13,14)15;/h6-9H,4-5H2,1-3H3;1,3-5H,2,16H2;1H
InChIKeyGWUPSARSCGMIJW-UHFFFAOYSA-N
XLogP7.58
TPSA129.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.91
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoate;[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;hydrochloride with MolForge

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Related Compounds

Ethyl 1-[4-(3-chloro-4-fluorophenyl)-6-[4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]pyrimidin-2-yl]piperidine-4-carboxylate
CID 57761040
Tert-butyl 3-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]propanoate
CID 58127091
2-[6-[4-[6-(5-Chloro-3-pyridinyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]acetic acid
CID 66839032
2-[6-[(3S)-4-[6-(5-chloropyridin-3-yl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)pyridin-3-yl]acetic acid
CID 66839033
tert-butyl 3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;tert-butyl N-[(2,6-dichloropyrimidin-4-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine
CID 157795036
tert-butyl 3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;tert-butyl N-[(2,6-dichloropyrimidin-4-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine
CID 157877891
Methyl 5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate;methyl 5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate
CID 158354235
Tert-butyl 3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;tert-butyl 3-[2-ethoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;ethanol
CID 158416270
Tert-butyl 3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoate;5-[4-chloro-5-(difluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine
CID 158611265
Tert-butyl 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]propanoate;tert-butyl 3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine
CID 158687075
Tert-butyl 3-[5-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoate;[5-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;hydrochloride
CID 158716032
tert-butyl (2S,4R)-2-[3-[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine
CID 158790233

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoate;[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;hydrochloride?
The IUPAC name of tert-butyl 3-[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoate;[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;hydrochloride (CID 157244496) is tert-butyl 3-[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoate;[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;hydrochloride.
What is the SMILES notation for tert-butyl 3-[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoate;[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;hydrochloride?
The canonical SMILES for tert-butyl 3-[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoate;[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;hydrochloride is CC(C)(C)OC(=O)CCc1cc(-c2cnc(C(F)(F)F)nc2)c(Cl)cn1.Cl.NCc1cc(-c2cnc(C(F)(F)F)nc2)c(Cl)cn1.
What is the InChIKey of tert-butyl 3-[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoate;[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;hydrochloride?
The InChIKey is GWUPSARSCGMIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N3O2.C11H8ClF3N4.ClH/c1-16(2,3)26-14(25)5-4-11-6-12(13(18)9-22-11)10-7-23-15(24-8-10)17(19,20)21;12-9-5-17-7(2-16)1-8(9)6-3-18-10(19-4-6)11(13,14)15;/h6-9H,4-5H2,1-3H3;1,3-5H,2,16H2;1H.
What are the key properties of tert-butyl 3-[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoate;[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;hydrochloride?
tert-butyl 3-[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoate;[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;hydrochloride has a molecular weight of 712.91 g/mol, XLogP of 7.58, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoate;[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;hydrochloride is sourced from PubChem (CID 157244496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).