(2R,4R)-2-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide

C30H33ClFN5O3 — CID 137359598

About (2R,4R)-2-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide

(2R,4R)-2-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide (PubChem CID 137359598) has the molecular formula C30H33ClFN5O3 and a molecular weight of 566.08 g/mol. Its IUPAC name is (2R,4R)-2-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: (2R,4R)-2-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide
• PubChem CID: 137359598
• Molecular Formula: C30H33ClFN5O3
• Molecular Weight: 566.08 g/mol
• Exact Mass: 565.23
• IUPAC Name: (2R,4R)-2-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide
• SMILES: CO[C@@H]1C[C@H](C(=O)Nc2cc(C(N)(CCC3CC3)c3ccncc3)ccc2F)N(C(=O)Nc2ccc(Cl)cc2)C1
• InChI: InChI=1S/C30H33ClFN5O3/c1-40-24-17-27(37(18-24)29(39)35-23-7-5-22(31)6-8-23)28(38)36-26-16-21(4-9-25(26)32)30(33,13-10-19-2-3-19)20-11-14-34-15-12-20/h4-9,11-12,14-16,19,24,27H,2-3,10,13,17-18,33H2,1H3,(H,35,39)(H,36,38)/t24-,27-,30?/m1/s1
• InChIKey: SAMYKJCENRVZAI-CPBGAKQSSA-N
• XLogP: 5.53
• TPSA: 109.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.08
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide?

The IUPAC name of (2R,4R)-2-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide (CID 137359598) is (2R,4R)-2-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide.

What is the SMILES notation for (2R,4R)-2-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide?

The canonical SMILES for (2R,4R)-2-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide is CO[C@@H]1C[C@H](C(=O)Nc2cc(C(N)(CCC3CC3)c3ccncc3)ccc2F)N(C(=O)Nc2ccc(Cl)cc2)C1.

What is the InChIKey of (2R,4R)-2-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide?

The InChIKey is SAMYKJCENRVZAI-CPBGAKQSSA-N. The full InChI is InChI=1S/C30H33ClFN5O3/c1-40-24-17-27(37(18-24)29(39)35-23-7-5-22(31)6-8-23)28(38)36-26-16-21(4-9-25(26)32)30(33,13-10-19-2-3-19)20-11-14-34-15-12-20/h4-9,11-12,14-16,19,24,27H,2-3,10,13,17-18,33H2,1H3,(H,35,39)(H,36,38)/t24-,27-,30?/m1/s1.

What are the key properties of (2R,4R)-2-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide?

(2R,4R)-2-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide has a molecular weight of 566.08 g/mol, XLogP of 5.53, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-2-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 137359598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).