4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-1,3-thiazole-2-carboxamide;ethane

C26H34F5N5O3S — CID 145391590

IUPAC4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-1,3-thiazole-2-carboxamide;ethane
SMILESCC.CN(C(=O)c1nc(C(=O)N2C3CCC2CC3)c(-c2cnc(NCC(F)(F)F)cc2C(F)F)s1)C(C)(C)CO
InChIInChI=1S/C24H28F5N5O3S.C2H6/c1-23(2,11-35)33(3)22(37)20-32-17(21(36)34-12-4-5-13(34)7-6-12)18(38-20)15-9-30-16(8-14(15)19(25)26)31-10-24(27,28)29;1-2/h8-9,12-13,19,35H,4-7,10-11H2,1-3H3,(H,30,31);1-2H3
InChIKeyUIMLKIVHTURGMS-UHFFFAOYSA-N
MW591.65 g/mol
LogP5.75
Rot. Bonds8

About 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-1,3-thiazole-2-carboxamide;ethane

4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-1,3-thiazole-2-carboxamide;ethane (PubChem CID 145391590) has the molecular formula C26H34F5N5O3S and a molecular weight of 591.65 g/mol. Its IUPAC name is 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-1,3-thiazole-2-carboxamide;ethane.

Molecular Properties

Compound Name4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-1,3-thiazole-2-carboxamide;ethane
PubChem CID145391590
Molecular FormulaC26H34F5N5O3S
Molecular Weight591.65 g/mol
Exact Mass591.23
IUPAC Name4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-1,3-thiazole-2-carboxamide;ethane
SMILESCC.CN(C(=O)c1nc(C(=O)N2C3CCC2CC3)c(-c2cnc(NCC(F)(F)F)cc2C(F)F)s1)C(C)(C)CO
InChIInChI=1S/C24H28F5N5O3S.C2H6/c1-23(2,11-35)33(3)22(37)20-32-17(21(36)34-12-4-5-13(34)7-6-12)18(38-20)15-9-30-16(8-14(15)19(25)26)31-10-24(27,28)29;1-2/h8-9,12-13,19,35H,4-7,10-11H2,1-3H3,(H,30,31);1-2H3
InChIKeyUIMLKIVHTURGMS-UHFFFAOYSA-N
XLogP5.75
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.65
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-1,3-thiazole-2-carboxamide;ethane with MolForge

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Related Compounds

US10975068, Example 86
CID 132056801
US10975068, Example 34
CID 132056778
US10975068, Example 47
CID 132056803
US10975068, Example 4
CID 132056805
US10975068, Example 33
CID 132056807
US10975068, Example 371
CID 132056854
US10975068, Example 32
CID 132056876
US10975068, Example 419
CID 132056881
US10975068, Example 313
CID 132056897
US10975068, Example 441
CID 132056913
US10975068, Example 108
CID 132056916
US10975068, Example 91
CID 132056941

Frequently Asked Questions

What is the IUPAC name of 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-1,3-thiazole-2-carboxamide;ethane?
The IUPAC name of 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-1,3-thiazole-2-carboxamide;ethane (CID 145391590) is 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-1,3-thiazole-2-carboxamide;ethane.
What is the SMILES notation for 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-1,3-thiazole-2-carboxamide;ethane?
The canonical SMILES for 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-1,3-thiazole-2-carboxamide;ethane is CC.CN(C(=O)c1nc(C(=O)N2C3CCC2CC3)c(-c2cnc(NCC(F)(F)F)cc2C(F)F)s1)C(C)(C)CO.
What is the InChIKey of 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-1,3-thiazole-2-carboxamide;ethane?
The InChIKey is UIMLKIVHTURGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F5N5O3S.C2H6/c1-23(2,11-35)33(3)22(37)20-32-17(21(36)34-12-4-5-13(34)7-6-12)18(38-20)15-9-30-16(8-14(15)19(25)26)31-10-24(27,28)29;1-2/h8-9,12-13,19,35H,4-7,10-11H2,1-3H3,(H,30,31);1-2H3.
What are the key properties of 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-1,3-thiazole-2-carboxamide;ethane?
4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-1,3-thiazole-2-carboxamide;ethane has a molecular weight of 591.65 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-1,3-thiazole-2-carboxamide;ethane is sourced from PubChem (CID 145391590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).