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

C30H28ClF10N7O2 — CID 159601618

IUPACtert-butyl 3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoate;[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;hydrochloride
SMILESCC(C)(C)OC(=O)CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1C(F)F.Cl.NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1C(F)F
InChIInChI=1S/C18H18F5N3O2.C12H9F5N4.ClH/c1-17(2,3)28-14(27)5-4-10-6-13(24-9-12(10)15(19)20)11-7-25-16(26-8-11)18(21,22)23;13-10(14)8-5-19-9(1-6(8)2-18)7-3-20-11(21-4-7)12(15,16)17;/h6-9,15H,4-5H2,1-3H3;1,3-5,10H,2,18H2;1H
InChIKeyLJUKARVYNZXZOX-UHFFFAOYSA-N
MW744.03 g/mol
LogP8.14
Rot. Bonds8

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

tert-butyl 3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoate;[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;hydrochloride (PubChem CID 159601618) has the molecular formula C30H28ClF10N7O2 and a molecular weight of 744.03 g/mol. Its IUPAC name is tert-butyl 3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoate;[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;hydrochloride.

Molecular Properties

Compound Nametert-butyl 3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoate;[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;hydrochloride
PubChem CID159601618
Molecular FormulaC30H28ClF10N7O2
Molecular Weight744.03 g/mol
Exact Mass743.18
IUPAC Nametert-butyl 3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoate;[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;hydrochloride
SMILESCC(C)(C)OC(=O)CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1C(F)F.Cl.NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1C(F)F
InChIInChI=1S/C18H18F5N3O2.C12H9F5N4.ClH/c1-17(2,3)28-14(27)5-4-10-6-13(24-9-12(10)15(19)20)11-7-25-16(26-8-11)18(21,22)23;13-10(14)8-5-19-9(1-6(8)2-18)7-3-20-11(21-4-7)12(15,16)17;/h6-9,15H,4-5H2,1-3H3;1,3-5,10H,2,18H2;1H
InChIKeyLJUKARVYNZXZOX-UHFFFAOYSA-N
XLogP8.14
TPSA129.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.03
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

cis-4-[(4-Methyl-6-{[4-(trifluoromethyl)pyridin-2yl]amino}-2,3'-bipyridin-6'-yl)methyl]cyclohexanecarboxylic acid
CID 70982609
4-[1-[5-[4-Methyl-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]pyridin-2-yl]ethyl]cyclohexane-1-carboxylic acid
CID 70984661
4-[1-[5-[6-[[4-(Difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-fluoroethyl]cyclohexane-1-carboxylic acid
CID 71003400
9-(5,6,7,8-Tetrahydro-1,8-naphthyridin-2-yl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]nonanoic acid
CID 77847002
4-[[[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 119098917
2-[1-[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-4-yl]cyclohexane-1-carboxylic acid
CID 119098923
(3R)-5,5-difluoro-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 9823317
(3S)-5,5-difluoro-3-(2-methoxypyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 10113774
5,5-difluoro-3-(2-methoxypyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic Acid
CID 10160054
5,5-difluoro-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic Acid
CID 10273515
(3S)-5,5-difluoro-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 10295503
(3R)-5,5-difluoro-3-(2-methoxypyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 10296604

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoate;[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;hydrochloride?
The IUPAC name of tert-butyl 3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoate;[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;hydrochloride (CID 159601618) is tert-butyl 3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoate;[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;hydrochloride.
What is the SMILES notation for tert-butyl 3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoate;[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;hydrochloride?
The canonical SMILES for tert-butyl 3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoate;[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;hydrochloride is CC(C)(C)OC(=O)CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1C(F)F.Cl.NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1C(F)F.
What is the InChIKey of tert-butyl 3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoate;[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;hydrochloride?
The InChIKey is LJUKARVYNZXZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F5N3O2.C12H9F5N4.ClH/c1-17(2,3)28-14(27)5-4-10-6-13(24-9-12(10)15(19)20)11-7-25-16(26-8-11)18(21,22)23;13-10(14)8-5-19-9(1-6(8)2-18)7-3-20-11(21-4-7)12(15,16)17;/h6-9,15H,4-5H2,1-3H3;1,3-5,10H,2,18H2;1H.
What are the key properties of tert-butyl 3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoate;[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;hydrochloride?
tert-butyl 3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoate;[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;hydrochloride has a molecular weight of 744.03 g/mol, XLogP of 8.14, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoate;[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;hydrochloride is sourced from PubChem (CID 159601618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).