3-[3-chloro-5-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid

C23H17ClF4N4O3S — CID 91106589

About 3-[3-chloro-5-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid

3-[3-chloro-5-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid (PubChem CID 91106589) has the molecular formula C23H17ClF4N4O3S and a molecular weight of 540.93 g/mol. Its IUPAC name is 3-[3-chloro-5-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid.

Molecular Properties

• Compound Name: 3-[3-chloro-5-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
• PubChem CID: 91106589
• Molecular Formula: C23H17ClF4N4O3S
• Molecular Weight: 540.93 g/mol
• Exact Mass: 540.06
• IUPAC Name: 3-[3-chloro-5-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
• SMILES: O=C(O)C1C2CCN(c3ncc(C(=O)N(c4nccs4)c4cccc(C(F)(F)F)c4F)cc3Cl)CC21
• InChI: InChI=1S/C23H17ClF4N4O3S/c24-15-8-11(9-30-19(15)31-6-4-12-13(10-31)17(12)21(34)35)20(33)32(22-29-5-7-36-22)16-3-1-2-14(18(16)25)23(26,27)28/h1-3,5,7-9,12-13,17H,4,6,10H2,(H,34,35)
• InChIKey: NLKKMEADNXVCBB-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 86.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.93
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-5-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid?

The IUPAC name of 3-[3-chloro-5-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid (CID 91106589) is 3-[3-chloro-5-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid.

What is the SMILES notation for 3-[3-chloro-5-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid?

The canonical SMILES for 3-[3-chloro-5-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid is O=C(O)C1C2CCN(c3ncc(C(=O)N(c4nccs4)c4cccc(C(F)(F)F)c4F)cc3Cl)CC21.

What is the InChIKey of 3-[3-chloro-5-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid?

The InChIKey is NLKKMEADNXVCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF4N4O3S/c24-15-8-11(9-30-19(15)31-6-4-12-13(10-31)17(12)21(34)35)20(33)32(22-29-5-7-36-22)16-3-1-2-14(18(16)25)23(26,27)28/h1-3,5,7-9,12-13,17H,4,6,10H2,(H,34,35).

What are the key properties of 3-[3-chloro-5-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid?

3-[3-chloro-5-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid has a molecular weight of 540.93 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-chloro-5-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid is sourced from PubChem (CID 91106589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).