(5S)-7-[2-[3-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypropyl]-1,3-thiazol-5-yl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid

C37H44ClF3N6O7S — CID 68572346

About (5S)-7-[2-[3-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypropyl]-1,3-thiazol-5-yl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid

(5S)-7-[2-[3-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypropyl]-1,3-thiazol-5-yl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid (PubChem CID 68572346) has the molecular formula C37H44ClF3N6O7S and a molecular weight of 809.31 g/mol. Its IUPAC name is (5S)-7-[2-[3-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypropyl]-1,3-thiazol-5-yl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid.

Molecular Properties

• Compound Name: (5S)-7-[2-[3-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypropyl]-1,3-thiazol-5-yl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid
• PubChem CID: 68572346
• Molecular Formula: C37H44ClF3N6O7S
• Molecular Weight: 809.31 g/mol
• Exact Mass: 808.26
• IUPAC Name: (5S)-7-[2-[3-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypropyl]-1,3-thiazol-5-yl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid
• SMILES: COc1cccc(CN(C(=O)C2=C(c3cnc(CCCOc4nn(C)c(C(F)(F)F)c4Cl)s3)CC3CN(C(=O)OC(C)(C)C)C[C@H]2N3C(=O)O)C2CC2)c1C
• InChI: InChI=1S/C37H44ClF3N6O7S/c1-20-21(9-7-10-26(20)52-6)17-46(22-12-13-22)33(48)29-24(15-23-18-45(35(51)54-36(2,3)4)19-25(29)47(23)34(49)50)27-16-42-28(55-27)11-8-14-53-32-30(38)31(37(39,40)41)44(5)43-32/h7,9-10,16,22-23,25H,8,11-15,17-19H2,1-6H3,(H,49,50)/t23?,25-/m1/s1
• InChIKey: LYRAUNVULDFSHE-XSWBTSGESA-N
• XLogP: 7.19
• TPSA: 139.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.31
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-7-[2-[3-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypropyl]-1,3-thiazol-5-yl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?

The IUPAC name of (5S)-7-[2-[3-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypropyl]-1,3-thiazol-5-yl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid (CID 68572346) is (5S)-7-[2-[3-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypropyl]-1,3-thiazol-5-yl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid.

What is the SMILES notation for (5S)-7-[2-[3-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypropyl]-1,3-thiazol-5-yl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?

The canonical SMILES for (5S)-7-[2-[3-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypropyl]-1,3-thiazol-5-yl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid is COc1cccc(CN(C(=O)C2=C(c3cnc(CCCOc4nn(C)c(C(F)(F)F)c4Cl)s3)CC3CN(C(=O)OC(C)(C)C)C[C@H]2N3C(=O)O)C2CC2)c1C.

What is the InChIKey of (5S)-7-[2-[3-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypropyl]-1,3-thiazol-5-yl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?

The InChIKey is LYRAUNVULDFSHE-XSWBTSGESA-N. The full InChI is InChI=1S/C37H44ClF3N6O7S/c1-20-21(9-7-10-26(20)52-6)17-46(22-12-13-22)33(48)29-24(15-23-18-45(35(51)54-36(2,3)4)19-25(29)47(23)34(49)50)27-16-42-28(55-27)11-8-14-53-32-30(38)31(37(39,40)41)44(5)43-32/h7,9-10,16,22-23,25H,8,11-15,17-19H2,1-6H3,(H,49,50)/t23?,25-/m1/s1.

What are the key properties of (5S)-7-[2-[3-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypropyl]-1,3-thiazol-5-yl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?

(5S)-7-[2-[3-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypropyl]-1,3-thiazol-5-yl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid has a molecular weight of 809.31 g/mol, XLogP of 7.19, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-7-[2-[3-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypropyl]-1,3-thiazol-5-yl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid is sourced from PubChem (CID 68572346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).