(2R,4R)-2-N-[5-[1-amino-1-(3H-azepin-2-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-methoxypyrrolidine-1,2-dicarboxamide

C30H34ClFN6O3 — CID 166835454

About (2R,4R)-2-N-[5-[1-amino-1-(3H-azepin-2-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-methoxypyrrolidine-1,2-dicarboxamide

(2R,4R)-2-N-[5-[1-amino-1-(3H-azepin-2-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-methoxypyrrolidine-1,2-dicarboxamide (PubChem CID 166835454) has the molecular formula C30H34ClFN6O3 and a molecular weight of 581.09 g/mol. Its IUPAC name is (2R,4R)-2-N-[5-[1-amino-1-(3H-azepin-2-yl)-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-amino-1-(3H-azepin-2-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-methoxypyrrolidine-1,2-dicarboxamide
• PubChem CID: 166835454
• Molecular Formula: C30H34ClFN6O3
• Molecular Weight: 581.09 g/mol
• Exact Mass: 580.24
• IUPAC Name: (2R,4R)-2-N-[5-[1-amino-1-(3H-azepin-2-yl)-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(N)(CCC3CC3)C3=NC=CC=CC3)ccc2F)N(C(=O)Nc2ccc(Cl)cn2)C1
• InChI: InChI=1S/C30H34ClFN6O3/c1-41-22-16-25(38(18-22)29(40)37-27-11-9-21(31)17-35-27)28(39)36-24-15-20(8-10-23(24)32)30(33,13-12-19-6-7-19)26-5-3-2-4-14-34-26/h2-4,8-11,14-15,17,19,22,25H,5-7,12-13,16,18,33H2,1H3,(H,36,39)(H,35,37,40)/t22-,25-,30?/m1/s1
• InChIKey: MRQBHDPAXMELJO-MDQZGBPDSA-N
• XLogP: 5.39
• TPSA: 121.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.09
LogP ≤ 5	5.39
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-amino-1-(3H-azepin-2-yl)-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-amino-1-(3H-azepin-2-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-methoxypyrrolidine-1,2-dicarboxamide (CID 166835454) is (2R,4R)-2-N-[5-[1-amino-1-(3H-azepin-2-yl)-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-amino-1-(3H-azepin-2-yl)-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-amino-1-(3H-azepin-2-yl)-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(N)(CCC3CC3)C3=NC=CC=CC3)ccc2F)N(C(=O)Nc2ccc(Cl)cn2)C1.

What is the InChIKey of (2R,4R)-2-N-[5-[1-amino-1-(3H-azepin-2-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-methoxypyrrolidine-1,2-dicarboxamide?

The InChIKey is MRQBHDPAXMELJO-MDQZGBPDSA-N. The full InChI is InChI=1S/C30H34ClFN6O3/c1-41-22-16-25(38(18-22)29(40)37-27-11-9-21(31)17-35-27)28(39)36-24-15-20(8-10-23(24)32)30(33,13-12-19-6-7-19)26-5-3-2-4-14-34-26/h2-4,8-11,14-15,17,19,22,25H,5-7,12-13,16,18,33H2,1H3,(H,36,39)(H,35,37,40)/t22-,25-,30?/m1/s1.

What are the key properties of (2R,4R)-2-N-[5-[1-amino-1-(3H-azepin-2-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-methoxypyrrolidine-1,2-dicarboxamide?

(2R,4R)-2-N-[5-[1-amino-1-(3H-azepin-2-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-methoxypyrrolidine-1,2-dicarboxamide has a molecular weight of 581.09 g/mol, XLogP of 5.39, 9 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-amino-1-(3H-azepin-2-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-methoxypyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 166835454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).