7-azabicyclo[2.2.1]heptan-7-yl-[5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-2-(3-hydroxy-3-methylazetidine-1-carbonyl)-1,3-thiazol-4-yl]methanone;ethane

C25H30F5N5O3S — CID 145391764

About 7-azabicyclo[2.2.1]heptan-7-yl-[5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-2-(3-hydroxy-3-methylazetidine-1-carbonyl)-1,3-thiazol-4-yl]methanone;ethane

7-azabicyclo[2.2.1]heptan-7-yl-[5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-2-(3-hydroxy-3-methylazetidine-1-carbonyl)-1,3-thiazol-4-yl]methanone;ethane (PubChem CID 145391764) has the molecular formula C25H30F5N5O3S and a molecular weight of 575.60 g/mol. Its IUPAC name is 7-azabicyclo[2.2.1]heptan-7-yl-[5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-2-(3-hydroxy-3-methylazetidine-1-carbonyl)-1,3-thiazol-4-yl]methanone;ethane.

Molecular Properties

• Compound Name: 7-azabicyclo[2.2.1]heptan-7-yl-[5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-2-(3-hydroxy-3-methylazetidine-1-carbonyl)-1,3-thiazol-4-yl]methanone;ethane
• PubChem CID: 145391764
• Molecular Formula: C25H30F5N5O3S
• Molecular Weight: 575.60 g/mol
• Exact Mass: 575.20
• IUPAC Name: 7-azabicyclo[2.2.1]heptan-7-yl-[5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-2-(3-hydroxy-3-methylazetidine-1-carbonyl)-1,3-thiazol-4-yl]methanone;ethane
• SMILES: CC.CC1(O)CN(C(=O)c2nc(C(=O)N3C4CCC3CC4)c(-c3cnc(NCC(F)(F)F)cc3C(F)F)s2)C1
• InChI: InChI=1S/C23H24F5N5O3S.C2H6/c1-22(36)9-32(10-22)21(35)19-31-16(20(34)33-11-2-3-12(33)5-4-11)17(37-19)14-7-29-15(6-13(14)18(24)25)30-8-23(26,27)28;1-2/h6-7,11-12,18,36H,2-5,8-10H2,1H3,(H,29,30);1-2H3
• InChIKey: GNLSAHFUAWLRDL-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 98.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.60
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-azabicyclo[2.2.1]heptan-7-yl-[5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-2-(3-hydroxy-3-methylazetidine-1-carbonyl)-1,3-thiazol-4-yl]methanone;ethane?

The IUPAC name of 7-azabicyclo[2.2.1]heptan-7-yl-[5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-2-(3-hydroxy-3-methylazetidine-1-carbonyl)-1,3-thiazol-4-yl]methanone;ethane (CID 145391764) is 7-azabicyclo[2.2.1]heptan-7-yl-[5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-2-(3-hydroxy-3-methylazetidine-1-carbonyl)-1,3-thiazol-4-yl]methanone;ethane.

What is the SMILES notation for 7-azabicyclo[2.2.1]heptan-7-yl-[5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-2-(3-hydroxy-3-methylazetidine-1-carbonyl)-1,3-thiazol-4-yl]methanone;ethane?

The canonical SMILES for 7-azabicyclo[2.2.1]heptan-7-yl-[5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-2-(3-hydroxy-3-methylazetidine-1-carbonyl)-1,3-thiazol-4-yl]methanone;ethane is CC.CC1(O)CN(C(=O)c2nc(C(=O)N3C4CCC3CC4)c(-c3cnc(NCC(F)(F)F)cc3C(F)F)s2)C1.

What is the InChIKey of 7-azabicyclo[2.2.1]heptan-7-yl-[5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-2-(3-hydroxy-3-methylazetidine-1-carbonyl)-1,3-thiazol-4-yl]methanone;ethane?

The InChIKey is GNLSAHFUAWLRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F5N5O3S.C2H6/c1-22(36)9-32(10-22)21(35)19-31-16(20(34)33-11-2-3-12(33)5-4-11)17(37-19)14-7-29-15(6-13(14)18(24)25)30-8-23(26,27)28;1-2/h6-7,11-12,18,36H,2-5,8-10H2,1H3,(H,29,30);1-2H3.

What are the key properties of 7-azabicyclo[2.2.1]heptan-7-yl-[5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-2-(3-hydroxy-3-methylazetidine-1-carbonyl)-1,3-thiazol-4-yl]methanone;ethane?

7-azabicyclo[2.2.1]heptan-7-yl-[5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-2-(3-hydroxy-3-methylazetidine-1-carbonyl)-1,3-thiazol-4-yl]methanone;ethane has a molecular weight of 575.60 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-azabicyclo[2.2.1]heptan-7-yl-[5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-2-(3-hydroxy-3-methylazetidine-1-carbonyl)-1,3-thiazol-4-yl]methanone;ethane is sourced from PubChem (CID 145391764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).