(2R,4R)-2-N-[5-[1-(tert-butylsulfinylamino)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-methoxypyrrolidine-1,2-dicarboxamide

C35H40ClFN6O4S — CID 146383520

About (2R,4R)-2-N-[5-[1-(tert-butylsulfinylamino)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-methoxypyrrolidine-1,2-dicarboxamide

(2R,4R)-2-N-[5-[1-(tert-butylsulfinylamino)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-methoxypyrrolidine-1,2-dicarboxamide (PubChem CID 146383520) has the molecular formula C35H40ClFN6O4S and a molecular weight of 695.26 g/mol. Its IUPAC name is (2R,4R)-2-N-[5-[1-(tert-butylsulfinylamino)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-methoxypyrrolidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: (2R,4R)-2-N-[5-[1-(tert-butylsulfinylamino)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-methoxypyrrolidine-1,2-dicarboxamide
• PubChem CID: 146383520
• Molecular Formula: C35H40ClFN6O4S
• Molecular Weight: 695.26 g/mol
• Exact Mass: 694.25
• IUPAC Name: (2R,4R)-2-N-[5-[1-(tert-butylsulfinylamino)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-methoxypyrrolidine-1,2-dicarboxamide
• SMILES: CO[C@@H]1C[C@H](C(=O)Nc2cc(C(CCC3CC3)(NS(=O)C(C)(C)C)c3cccc(C#N)c3)ccc2F)N(C(=O)Nc2ccc(Cl)cn2)C1
• InChI: InChI=1S/C35H40ClFN6O4S/c1-34(2,3)48(46)42-35(15-14-22-8-9-22,24-7-5-6-23(16-24)19-38)25-10-12-28(37)29(17-25)40-32(44)30-18-27(47-4)21-43(30)33(45)41-31-13-11-26(36)20-39-31/h5-7,10-13,16-17,20,22,27,30,42H,8-9,14-15,18,21H2,1-4H3,(H,40,44)(H,39,41,45)/t27-,30-,35?,48?/m1/s1
• InChIKey: VAASFQVGQYBRMC-QEGUOVLNSA-N
• XLogP: 6.49
• TPSA: 136.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.26
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-N-[5-[1-(tert-butylsulfinylamino)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-methoxypyrrolidine-1,2-dicarboxamide?

The IUPAC name of (2R,4R)-2-N-[5-[1-(tert-butylsulfinylamino)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-methoxypyrrolidine-1,2-dicarboxamide (CID 146383520) is (2R,4R)-2-N-[5-[1-(tert-butylsulfinylamino)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-methoxypyrrolidine-1,2-dicarboxamide.

What is the SMILES notation for (2R,4R)-2-N-[5-[1-(tert-butylsulfinylamino)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-methoxypyrrolidine-1,2-dicarboxamide?

The canonical SMILES for (2R,4R)-2-N-[5-[1-(tert-butylsulfinylamino)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-methoxypyrrolidine-1,2-dicarboxamide is CO[C@@H]1C[C@H](C(=O)Nc2cc(C(CCC3CC3)(NS(=O)C(C)(C)C)c3cccc(C#N)c3)ccc2F)N(C(=O)Nc2ccc(Cl)cn2)C1.

What is the InChIKey of (2R,4R)-2-N-[5-[1-(tert-butylsulfinylamino)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-methoxypyrrolidine-1,2-dicarboxamide?

The InChIKey is VAASFQVGQYBRMC-QEGUOVLNSA-N. The full InChI is InChI=1S/C35H40ClFN6O4S/c1-34(2,3)48(46)42-35(15-14-22-8-9-22,24-7-5-6-23(16-24)19-38)25-10-12-28(37)29(17-25)40-32(44)30-18-27(47-4)21-43(30)33(45)41-31-13-11-26(36)20-39-31/h5-7,10-13,16-17,20,22,27,30,42H,8-9,14-15,18,21H2,1-4H3,(H,40,44)(H,39,41,45)/t27-,30-,35?,48?/m1/s1.

What are the key properties of (2R,4R)-2-N-[5-[1-(tert-butylsulfinylamino)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-methoxypyrrolidine-1,2-dicarboxamide?

(2R,4R)-2-N-[5-[1-(tert-butylsulfinylamino)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-methoxypyrrolidine-1,2-dicarboxamide has a molecular weight of 695.26 g/mol, XLogP of 6.49, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-2-N-[5-[1-(tert-butylsulfinylamino)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-methoxypyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 146383520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).