[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2R)-1-benzoylpyrrolidine-2-carboxylate

C30H28Cl2F2N2O5 — CID 71092693

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2R)-1-benzoylpyrrolidine-2-carboxylate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2R)-1-benzoylpyrrolidine-2-carboxylate (PubChem CID 71092693) has the molecular formula C30H28Cl2F2N2O5 and a molecular weight of 605.47 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2R)-1-benzoylpyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2R)-1-benzoylpyrrolidine-2-carboxylate
• PubChem CID: 71092693
• Molecular Formula: C30H28Cl2F2N2O5
• Molecular Weight: 605.47 g/mol
• Exact Mass: 604.13
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2R)-1-benzoylpyrrolidine-2-carboxylate
• SMILES: O=C(O[C@@H](Cc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)[C@H]1CCCN1C(=O)c1ccccc1
• InChI: InChI=1S/C30H28Cl2F2N2O5/c31-22-15-35-16-23(32)21(22)14-26(20-10-11-25(41-30(33)34)27(13-20)39-17-18-8-9-18)40-29(38)24-7-4-12-36(24)28(37)19-5-2-1-3-6-19/h1-3,5-6,10-11,13,15-16,18,24,26,30H,4,7-9,12,14,17H2/t24-,26+/m1/s1
• InChIKey: NPDPJDMNKIVWJD-RSXGOPAZSA-N
• XLogP: 6.91
• TPSA: 77.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.47
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2R)-1-benzoylpyrrolidine-2-carboxylate?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2R)-1-benzoylpyrrolidine-2-carboxylate (CID 71092693) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2R)-1-benzoylpyrrolidine-2-carboxylate.

What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2R)-1-benzoylpyrrolidine-2-carboxylate?

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2R)-1-benzoylpyrrolidine-2-carboxylate is O=C(O[C@@H](Cc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)[C@H]1CCCN1C(=O)c1ccccc1.

What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2R)-1-benzoylpyrrolidine-2-carboxylate?

The InChIKey is NPDPJDMNKIVWJD-RSXGOPAZSA-N. The full InChI is InChI=1S/C30H28Cl2F2N2O5/c31-22-15-35-16-23(32)21(22)14-26(20-10-11-25(41-30(33)34)27(13-20)39-17-18-8-9-18)40-29(38)24-7-4-12-36(24)28(37)19-5-2-1-3-6-19/h1-3,5-6,10-11,13,15-16,18,24,26,30H,4,7-9,12,14,17H2/t24-,26+/m1/s1.

What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2R)-1-benzoylpyrrolidine-2-carboxylate?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2R)-1-benzoylpyrrolidine-2-carboxylate has a molecular weight of 605.47 g/mol, XLogP of 6.91, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2R)-1-benzoylpyrrolidine-2-carboxylate is sourced from PubChem (CID 71092693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).