[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]piperidine-2-carboxylate

C33H37Cl2F2N4O7S+ — CID 140603600

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]piperidine-2-carboxylate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]piperidine-2-carboxylate (PubChem CID 140603600) has the molecular formula C33H37Cl2F2N4O7S+ and a molecular weight of 742.65 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]piperidine-2-carboxylate
• PubChem CID: 140603600
• Molecular Formula: C33H37Cl2F2N4O7S+
• Molecular Weight: 742.65 g/mol
• Exact Mass: 741.17
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]piperidine-2-carboxylate
• SMILES: O=C(O[C@@H](Cc1c(Cl)c[nH+]cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)[C@@H]1CCCCN1S(=O)(=O)c1ccc(N2CCOCC2)nc1
• InChI: InChI=1S/C33H36Cl2F2N4O7S/c34-25-18-38-19-26(35)24(25)16-29(22-6-8-28(48-33(36)37)30(15-22)46-20-21-4-5-21)47-32(42)27-3-1-2-10-41(27)49(43,44)23-7-9-31(39-17-23)40-11-13-45-14-12-40/h6-9,15,17-19,21,27,29,33H,1-5,10-14,16,20H2/p+1/t27-,29-/m0/s1
• InChIKey: MPXVVRRKOOZSQI-YTMVLYRLSA-O
• XLogP: 5.50
• TPSA: 121.64 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.65
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]piperidine-2-carboxylate?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]piperidine-2-carboxylate (CID 140603600) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]piperidine-2-carboxylate.

What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]piperidine-2-carboxylate?

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]piperidine-2-carboxylate is O=C(O[C@@H](Cc1c(Cl)c[nH+]cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)[C@@H]1CCCCN1S(=O)(=O)c1ccc(N2CCOCC2)nc1.

What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]piperidine-2-carboxylate?

The InChIKey is MPXVVRRKOOZSQI-YTMVLYRLSA-O. The full InChI is InChI=1S/C33H36Cl2F2N4O7S/c34-25-18-38-19-26(35)24(25)16-29(22-6-8-28(48-33(36)37)30(15-22)46-20-21-4-5-21)47-32(42)27-3-1-2-10-41(27)49(43,44)23-7-9-31(39-17-23)40-11-13-45-14-12-40/h6-9,15,17-19,21,27,29,33H,1-5,10-14,16,20H2/p+1/t27-,29-/m0/s1.

What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]piperidine-2-carboxylate?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]piperidine-2-carboxylate has a molecular weight of 742.65 g/mol, XLogP of 5.50, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]piperidine-2-carboxylate is sourced from PubChem (CID 140603600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).