5-amino-N-(3-chloro-4-fluorophenyl)-3-[5-hydroxy-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carboxamide

C23H22ClF4N5O2S — CID 156897504

About 5-amino-N-(3-chloro-4-fluorophenyl)-3-[5-hydroxy-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carboxamide

5-amino-N-(3-chloro-4-fluorophenyl)-3-[5-hydroxy-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carboxamide (PubChem CID 156897504) has the molecular formula C23H22ClF4N5O2S and a molecular weight of 543.97 g/mol. Its IUPAC name is 5-amino-N-(3-chloro-4-fluorophenyl)-3-[5-hydroxy-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-N-(3-chloro-4-fluorophenyl)-3-[5-hydroxy-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carboxamide
• PubChem CID: 156897504
• Molecular Formula: C23H22ClF4N5O2S
• Molecular Weight: 543.97 g/mol
• Exact Mass: 543.11
• IUPAC Name: 5-amino-N-(3-chloro-4-fluorophenyl)-3-[5-hydroxy-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carboxamide
• SMILES: Cn1nc(C2CC3CC(O)(c4ncc(C(F)(F)F)s4)CC3C2)c(C(=O)Nc2ccc(F)c(Cl)c2)c1N
• InChI: InChI=1S/C23H22ClF4N5O2S/c1-33-19(29)17(20(34)31-13-2-3-15(25)14(24)6-13)18(32-33)10-4-11-7-22(35,8-12(11)5-10)21-30-9-16(36-21)23(26,27)28/h2-3,6,9-12,35H,4-5,7-8,29H2,1H3,(H,31,34)
• InChIKey: LSWJCJTYCGANFT-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 106.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.97
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(3-chloro-4-fluorophenyl)-3-[5-hydroxy-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carboxamide?

The IUPAC name of 5-amino-N-(3-chloro-4-fluorophenyl)-3-[5-hydroxy-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carboxamide (CID 156897504) is 5-amino-N-(3-chloro-4-fluorophenyl)-3-[5-hydroxy-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carboxamide.

What is the SMILES notation for 5-amino-N-(3-chloro-4-fluorophenyl)-3-[5-hydroxy-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carboxamide?

The canonical SMILES for 5-amino-N-(3-chloro-4-fluorophenyl)-3-[5-hydroxy-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carboxamide is Cn1nc(C2CC3CC(O)(c4ncc(C(F)(F)F)s4)CC3C2)c(C(=O)Nc2ccc(F)c(Cl)c2)c1N.

What is the InChIKey of 5-amino-N-(3-chloro-4-fluorophenyl)-3-[5-hydroxy-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carboxamide?

The InChIKey is LSWJCJTYCGANFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF4N5O2S/c1-33-19(29)17(20(34)31-13-2-3-15(25)14(24)6-13)18(32-33)10-4-11-7-22(35,8-12(11)5-10)21-30-9-16(36-21)23(26,27)28/h2-3,6,9-12,35H,4-5,7-8,29H2,1H3,(H,31,34).

What are the key properties of 5-amino-N-(3-chloro-4-fluorophenyl)-3-[5-hydroxy-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carboxamide?

5-amino-N-(3-chloro-4-fluorophenyl)-3-[5-hydroxy-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carboxamide has a molecular weight of 543.97 g/mol, XLogP of 5.31, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-(3-chloro-4-fluorophenyl)-3-[5-hydroxy-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 156897504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).