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

C30H27F10N7O2 — CID 159574184

IUPACtert-butyl 3-[2-(difluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propanoate;[2-(difluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methanamine
SMILESCC(C)(C)OC(=O)CCc1cc(-c2cnc(C(F)(F)F)nc2)cnc1C(F)F.NCc1cc(-c2cnc(C(F)(F)F)nc2)cnc1C(F)F
InChIInChI=1S/C18H18F5N3O2.C12H9F5N4/c1-17(2,3)28-13(27)5-4-10-6-11(7-24-14(10)15(19)20)12-8-25-16(26-9-12)18(21,22)23;13-10(14)9-6(2-18)1-7(3-19-9)8-4-20-11(21-5-8)12(15,16)17/h6-9,15H,4-5H2,1-3H3;1,3-5,10H,2,18H2
InChIKeyMIEPSGDXSXPWGU-UHFFFAOYSA-N
MW707.57 g/mol
LogP7.72
Rot. Bonds8

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

tert-butyl 3-[2-(difluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propanoate;[2-(difluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methanamine (PubChem CID 159574184) has the molecular formula C30H27F10N7O2 and a molecular weight of 707.57 g/mol. Its IUPAC name is tert-butyl 3-[2-(difluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propanoate;[2-(difluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methanamine.

Molecular Properties

Compound Nametert-butyl 3-[2-(difluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propanoate;[2-(difluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methanamine
PubChem CID159574184
Molecular FormulaC30H27F10N7O2
Molecular Weight707.57 g/mol
Exact Mass707.21
IUPAC Nametert-butyl 3-[2-(difluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propanoate;[2-(difluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methanamine
SMILESCC(C)(C)OC(=O)CCc1cc(-c2cnc(C(F)(F)F)nc2)cnc1C(F)F.NCc1cc(-c2cnc(C(F)(F)F)nc2)cnc1C(F)F
InChIInChI=1S/C18H18F5N3O2.C12H9F5N4/c1-17(2,3)28-13(27)5-4-10-6-11(7-24-14(10)15(19)20)12-8-25-16(26-9-12)18(21,22)23;13-10(14)9-6(2-18)1-7(3-19-9)8-4-20-11(21-5-8)12(15,16)17/h6-9,15H,4-5H2,1-3H3;1,3-5,10H,2,18H2
InChIKeyMIEPSGDXSXPWGU-UHFFFAOYSA-N
XLogP7.72
TPSA129.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.57
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

4-[[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid
CID 119098918
9-(5,6,7,8-Tetrahydro-1,8-naphthyridin-2-yl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]nonanoic acid
CID 77847002
(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
(3S)-9-(3-cyclopropyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-5,5-difluoro-3-(2-methylpyrimidin-5-yl)nonanoic acid
CID 10115362
9-(3-Cyclopropyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-5,5-difluoro-3-(2-methylpyrimidin-5-yl)nonanoic acid
CID 10115363
(3S)-5,5-difluoro-3-pyrimidin-5-yl-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 10158094
5,5-difluoro-3-(2-methoxypyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic Acid
CID 10160054
(3R)-5,5-difluoro-3-pyrimidin-5-yl-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 10272570
5,5-difluoro-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic Acid
CID 10273515
5,5-difluoro-3-pyrimidin-5-yl-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic Acid
CID 10294644
(3S)-5,5-difluoro-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 10295503

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(difluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propanoate;[2-(difluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methanamine?
The IUPAC name of tert-butyl 3-[2-(difluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propanoate;[2-(difluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methanamine (CID 159574184) is tert-butyl 3-[2-(difluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propanoate;[2-(difluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methanamine.
What is the SMILES notation for tert-butyl 3-[2-(difluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propanoate;[2-(difluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methanamine?
The canonical SMILES for tert-butyl 3-[2-(difluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propanoate;[2-(difluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methanamine is CC(C)(C)OC(=O)CCc1cc(-c2cnc(C(F)(F)F)nc2)cnc1C(F)F.NCc1cc(-c2cnc(C(F)(F)F)nc2)cnc1C(F)F.
What is the InChIKey of tert-butyl 3-[2-(difluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propanoate;[2-(difluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methanamine?
The InChIKey is MIEPSGDXSXPWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F5N3O2.C12H9F5N4/c1-17(2,3)28-13(27)5-4-10-6-11(7-24-14(10)15(19)20)12-8-25-16(26-9-12)18(21,22)23;13-10(14)9-6(2-18)1-7(3-19-9)8-4-20-11(21-5-8)12(15,16)17/h6-9,15H,4-5H2,1-3H3;1,3-5,10H,2,18H2.
What are the key properties of tert-butyl 3-[2-(difluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propanoate;[2-(difluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methanamine?
tert-butyl 3-[2-(difluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propanoate;[2-(difluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methanamine has a molecular weight of 707.57 g/mol, XLogP of 7.72, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(difluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propanoate;[2-(difluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methanamine is sourced from PubChem (CID 159574184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).