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

C27H37F6N5O3S — CID 145391793

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

4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-N-fluoro-1,3-thiazole-2-carboxamide;cyclobutanol;ethane (PubChem CID 145391793) has the molecular formula C27H37F6N5O3S and a molecular weight of 625.68 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-fluoro-1,3-thiazole-2-carboxamide;cyclobutanol;ethane.

Molecular Properties

• Compound Name: 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-N-fluoro-1,3-thiazole-2-carboxamide;cyclobutanol;ethane
• PubChem CID: 145391793
• Molecular Formula: C27H37F6N5O3S
• Molecular Weight: 625.68 g/mol
• Exact Mass: 625.25
• IUPAC Name: 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-N-fluoro-1,3-thiazole-2-carboxamide;cyclobutanol;ethane
• SMILES: CC.CC.O=C(NF)c1nc(C(=O)N2C3CCC2CC3)c(-c2cnc(NCC(F)(F)F)cc2C(F)F)s1.OC1CCC1
• InChI: InChI=1S/C19H17F6N5O2S.C4H8O.2C2H6/c20-15(21)10-5-12(27-7-19(22,23)24)26-6-11(10)14-13(28-17(33-14)16(31)29-25)18(32)30-8-1-2-9(30)4-3-8;5-4-2-1-3-4;2*1-2/h5-6,8-9,15H,1-4,7H2,(H,26,27)(H,29,31);4-5H,1-3H2;2*1-2H3
• InChIKey: QJPLNQUAVVVPGT-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 107.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.68
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-halo', 'substructure': 'N/A'}

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-fluoro-1,3-thiazole-2-carboxamide;cyclobutanol;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-fluoro-1,3-thiazole-2-carboxamide;cyclobutanol;ethane (CID 145391793) is 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-N-fluoro-1,3-thiazole-2-carboxamide;cyclobutanol;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-fluoro-1,3-thiazole-2-carboxamide;cyclobutanol;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-fluoro-1,3-thiazole-2-carboxamide;cyclobutanol;ethane is CC.CC.O=C(NF)c1nc(C(=O)N2C3CCC2CC3)c(-c2cnc(NCC(F)(F)F)cc2C(F)F)s1.OC1CCC1.

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-fluoro-1,3-thiazole-2-carboxamide;cyclobutanol;ethane?

The InChIKey is QJPLNQUAVVVPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F6N5O2S.C4H8O.2C2H6/c20-15(21)10-5-12(27-7-19(22,23)24)26-6-11(10)14-13(28-17(33-14)16(31)29-25)18(32)30-8-1-2-9(30)4-3-8;5-4-2-1-3-4;2*1-2/h5-6,8-9,15H,1-4,7H2,(H,26,27)(H,29,31);4-5H,1-3H2;2*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-fluoro-1,3-thiazole-2-carboxamide;cyclobutanol;ethane?

4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-N-fluoro-1,3-thiazole-2-carboxamide;cyclobutanol;ethane has a molecular weight of 625.68 g/mol, XLogP of 7.08, 6 rotatable bonds, 3 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-fluoro-1,3-thiazole-2-carboxamide;cyclobutanol;ethane is sourced from PubChem (CID 145391793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).