(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-methoxy-1-N-methyl-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide

C34H38FN5O3 — CID 145286613

About (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-methoxy-1-N-methyl-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide

(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-methoxy-1-N-methyl-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide (PubChem CID 145286613) has the molecular formula C34H38FN5O3 and a molecular weight of 583.71 g/mol. Its IUPAC name is (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-methoxy-1-N-methyl-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-methoxy-1-N-methyl-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide
• PubChem CID: 145286613
• Molecular Formula: C34H38FN5O3
• Molecular Weight: 583.71 g/mol
• Exact Mass: 583.30
• IUPAC Name: (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-methoxy-1-N-methyl-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide
• SMILES: CO[C@@H]1C[C@H](C(=O)Nc2cc(C(N)(CCC3CC3)c3cccc(C#N)c3)ccc2F)N(C(=O)N(C)c2ccc(C)cc2)C1
• InChI: InChI=1S/C34H38FN5O3/c1-22-7-12-27(13-8-22)39(2)33(42)40-21-28(43-3)19-31(40)32(41)38-30-18-26(11-14-29(30)35)34(37,16-15-23-9-10-23)25-6-4-5-24(17-25)20-36/h4-8,11-14,17-18,23,28,31H,9-10,15-16,19,21,37H2,1-3H3,(H,38,41)/t28-,31-,34?/m1/s1
• InChIKey: VBWDQZJJTIJUSW-WBVXPXPZSA-N
• XLogP: 5.68
• TPSA: 111.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.71
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-methoxy-1-N-methyl-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide?

The IUPAC name of (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-methoxy-1-N-methyl-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide (CID 145286613) is (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-methoxy-1-N-methyl-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide.

What is the SMILES notation for (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-methoxy-1-N-methyl-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide?

The canonical SMILES for (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-methoxy-1-N-methyl-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide is CO[C@@H]1C[C@H](C(=O)Nc2cc(C(N)(CCC3CC3)c3cccc(C#N)c3)ccc2F)N(C(=O)N(C)c2ccc(C)cc2)C1.

What is the InChIKey of (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-methoxy-1-N-methyl-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide?

The InChIKey is VBWDQZJJTIJUSW-WBVXPXPZSA-N. The full InChI is InChI=1S/C34H38FN5O3/c1-22-7-12-27(13-8-22)39(2)33(42)40-21-28(43-3)19-31(40)32(41)38-30-18-26(11-14-29(30)35)34(37,16-15-23-9-10-23)25-6-4-5-24(17-25)20-36/h4-8,11-14,17-18,23,28,31H,9-10,15-16,19,21,37H2,1-3H3,(H,38,41)/t28-,31-,34?/m1/s1.

What are the key properties of (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-methoxy-1-N-methyl-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide?

(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-methoxy-1-N-methyl-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide has a molecular weight of 583.71 g/mol, XLogP of 5.68, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-methoxy-1-N-methyl-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 145286613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).