[3-[5-[[3-[1-(tert-butylsulfinylamino)-1-(3-cyanophenyl)-3-cyclopropylpropyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid

C36H37F3N6O4S — CID 118355906

About [3-[5-[[3-[1-(tert-butylsulfinylamino)-1-(3-cyanophenyl)-3-cyclopropylpropyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid

[3-[5-[[3-[1-(tert-butylsulfinylamino)-1-(3-cyanophenyl)-3-cyclopropylpropyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid (PubChem CID 118355906) has the molecular formula C36H37F3N6O4S and a molecular weight of 706.79 g/mol. Its IUPAC name is [3-[5-[[3-[1-(tert-butylsulfinylamino)-1-(3-cyanophenyl)-3-cyclopropylpropyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid.

Molecular Properties

• Compound Name: [3-[5-[[3-[1-(tert-butylsulfinylamino)-1-(3-cyanophenyl)-3-cyclopropylpropyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid
• PubChem CID: 118355906
• Molecular Formula: C36H37F3N6O4S
• Molecular Weight: 706.79 g/mol
• Exact Mass: 706.25
• IUPAC Name: [3-[5-[[3-[1-(tert-butylsulfinylamino)-1-(3-cyanophenyl)-3-cyclopropylpropyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid
• SMILES: CC(C)(C)S(=O)NC(CCC1CC1)(c1cccc(C#N)c1)c1cccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CNC(=O)O)c2)c1
• InChI: InChI=1S/C36H37F3N6O4S/c1-34(2,3)50(49)44-35(16-15-23-13-14-23,26-9-4-7-24(17-26)21-40)27-10-6-11-28(19-27)42-32(46)30-20-31(36(37,38)39)43-45(30)29-12-5-8-25(18-29)22-41-33(47)48/h4-12,17-20,23,41,44H,13-16,22H2,1-3H3,(H,42,46)(H,47,48)
• InChIKey: NVXRWZNLYWVCOF-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 149.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.79
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-[5-[[3-[1-(tert-butylsulfinylamino)-1-(3-cyanophenyl)-3-cyclopropylpropyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid?

The IUPAC name of [3-[5-[[3-[1-(tert-butylsulfinylamino)-1-(3-cyanophenyl)-3-cyclopropylpropyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid (CID 118355906) is [3-[5-[[3-[1-(tert-butylsulfinylamino)-1-(3-cyanophenyl)-3-cyclopropylpropyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid.

What is the SMILES notation for [3-[5-[[3-[1-(tert-butylsulfinylamino)-1-(3-cyanophenyl)-3-cyclopropylpropyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid?

The canonical SMILES for [3-[5-[[3-[1-(tert-butylsulfinylamino)-1-(3-cyanophenyl)-3-cyclopropylpropyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid is CC(C)(C)S(=O)NC(CCC1CC1)(c1cccc(C#N)c1)c1cccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CNC(=O)O)c2)c1.

What is the InChIKey of [3-[5-[[3-[1-(tert-butylsulfinylamino)-1-(3-cyanophenyl)-3-cyclopropylpropyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid?

The InChIKey is NVXRWZNLYWVCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F3N6O4S/c1-34(2,3)50(49)44-35(16-15-23-13-14-23,26-9-4-7-24(17-26)21-40)27-10-6-11-28(19-27)42-32(46)30-20-31(36(37,38)39)43-45(30)29-12-5-8-25(18-29)22-41-33(47)48/h4-12,17-20,23,41,44H,13-16,22H2,1-3H3,(H,42,46)(H,47,48).

What are the key properties of [3-[5-[[3-[1-(tert-butylsulfinylamino)-1-(3-cyanophenyl)-3-cyclopropylpropyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid?

[3-[5-[[3-[1-(tert-butylsulfinylamino)-1-(3-cyanophenyl)-3-cyclopropylpropyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid has a molecular weight of 706.79 g/mol, XLogP of 7.27, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[[3-[1-(tert-butylsulfinylamino)-1-(3-cyanophenyl)-3-cyclopropylpropyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid is sourced from PubChem (CID 118355906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).