7-azabicyclo[2.2.1]heptane-7-carbaldehyde;cyclopentanol;5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-4-methyl-1,3-thiazole-2-carboxamide;ethane

C29H44F5N5O3S — CID 145391821

About 7-azabicyclo[2.2.1]heptane-7-carbaldehyde;cyclopentanol;5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-4-methyl-1,3-thiazole-2-carboxamide;ethane

7-azabicyclo[2.2.1]heptane-7-carbaldehyde;cyclopentanol;5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-4-methyl-1,3-thiazole-2-carboxamide;ethane (PubChem CID 145391821) has the molecular formula C29H44F5N5O3S and a molecular weight of 637.76 g/mol. Its IUPAC name is 7-azabicyclo[2.2.1]heptane-7-carbaldehyde;cyclopentanol;5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-4-methyl-1,3-thiazole-2-carboxamide;ethane.

Molecular Properties

• Compound Name: 7-azabicyclo[2.2.1]heptane-7-carbaldehyde;cyclopentanol;5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-4-methyl-1,3-thiazole-2-carboxamide;ethane
• PubChem CID: 145391821
• Molecular Formula: C29H44F5N5O3S
• Molecular Weight: 637.76 g/mol
• Exact Mass: 637.31
• IUPAC Name: 7-azabicyclo[2.2.1]heptane-7-carbaldehyde;cyclopentanol;5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-4-methyl-1,3-thiazole-2-carboxamide;ethane
• SMILES: CC.CC.Cc1nc(C(N)=O)sc1-c1cnc(NCC(F)(F)F)cc1C(F)F.O=CN1C2CCC1CC2.OC1CCCC1
• InChI: InChI=1S/C13H11F5N4OS.C7H11NO.C5H10O.2C2H6/c1-5-9(24-12(22-5)11(19)23)7-3-20-8(2-6(7)10(14)15)21-4-13(16,17)18;9-5-8-6-1-2-7(8)4-3-6;6-5-3-1-2-4-5;2*1-2/h2-3,10H,4H2,1H3,(H2,19,23)(H,20,21);5-7H,1-4H2;5-6H,1-4H2;2*1-2H3
• InChIKey: PHURLSJCQYAGKL-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 121.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.76
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-azabicyclo[2.2.1]heptane-7-carbaldehyde;cyclopentanol;5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-4-methyl-1,3-thiazole-2-carboxamide;ethane?

The IUPAC name of 7-azabicyclo[2.2.1]heptane-7-carbaldehyde;cyclopentanol;5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-4-methyl-1,3-thiazole-2-carboxamide;ethane (CID 145391821) is 7-azabicyclo[2.2.1]heptane-7-carbaldehyde;cyclopentanol;5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-4-methyl-1,3-thiazole-2-carboxamide;ethane.

What is the SMILES notation for 7-azabicyclo[2.2.1]heptane-7-carbaldehyde;cyclopentanol;5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-4-methyl-1,3-thiazole-2-carboxamide;ethane?

The canonical SMILES for 7-azabicyclo[2.2.1]heptane-7-carbaldehyde;cyclopentanol;5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-4-methyl-1,3-thiazole-2-carboxamide;ethane is CC.CC.Cc1nc(C(N)=O)sc1-c1cnc(NCC(F)(F)F)cc1C(F)F.O=CN1C2CCC1CC2.OC1CCCC1.

What is the InChIKey of 7-azabicyclo[2.2.1]heptane-7-carbaldehyde;cyclopentanol;5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-4-methyl-1,3-thiazole-2-carboxamide;ethane?

The InChIKey is PHURLSJCQYAGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F5N4OS.C7H11NO.C5H10O.2C2H6/c1-5-9(24-12(22-5)11(19)23)7-3-20-8(2-6(7)10(14)15)21-4-13(16,17)18;9-5-8-6-1-2-7(8)4-3-6;6-5-3-1-2-4-5;2*1-2/h2-3,10H,4H2,1H3,(H2,19,23)(H,20,21);5-7H,1-4H2;5-6H,1-4H2;2*1-2H3.

What are the key properties of 7-azabicyclo[2.2.1]heptane-7-carbaldehyde;cyclopentanol;5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-4-methyl-1,3-thiazole-2-carboxamide;ethane?

7-azabicyclo[2.2.1]heptane-7-carbaldehyde;cyclopentanol;5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-4-methyl-1,3-thiazole-2-carboxamide;ethane has a molecular weight of 637.76 g/mol, XLogP of 7.27, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-azabicyclo[2.2.1]heptane-7-carbaldehyde;cyclopentanol;5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-4-methyl-1,3-thiazole-2-carboxamide;ethane is sourced from PubChem (CID 145391821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).