(2S)-1-[[5-chloro-2-[(2-cyano-4-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]phenyl]methyl]-N-[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]piperidine-2-carboxamide

C42H43ClF2N4O10 — CID 164628994

About (2S)-1-[[5-chloro-2-[(2-cyano-4-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]phenyl]methyl]-N-[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]piperidine-2-carboxamide

(2S)-1-[[5-chloro-2-[(2-cyano-4-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]phenyl]methyl]-N-[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]piperidine-2-carboxamide (PubChem CID 164628994) has the molecular formula C42H43ClF2N4O10 and a molecular weight of 837.27 g/mol. Its IUPAC name is (2S)-1-[[5-chloro-2-[(2-cyano-4-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]phenyl]methyl]-N-[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]piperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[[5-chloro-2-[(2-cyano-4-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]phenyl]methyl]-N-[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]piperidine-2-carboxamide
• PubChem CID: 164628994
• Molecular Formula: C42H43ClF2N4O10
• Molecular Weight: 837.27 g/mol
• Exact Mass: 836.26
• IUPAC Name: (2S)-1-[[5-chloro-2-[(2-cyano-4-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]phenyl]methyl]-N-[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]piperidine-2-carboxamide
• SMILES: Cc1c(-c2ccc3c(c2)OCCO3)cccc1C(F)(F)Oc1cc(OCc2ccnc(C#N)c2)c(CN2CCCC[C@H]2C(=O)N[C@@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)cc1Cl
• InChI: InChI=1S/C42H43ClF2N4O10/c1-23-28(25-8-9-32-35(17-25)56-14-13-55-32)5-4-6-29(23)42(44,45)59-34-18-33(57-22-24-10-11-47-27(15-24)19-46)26(16-30(34)43)20-49-12-3-2-7-31(49)40(53)48-37-39(52)38(51)36(21-50)58-41(37)54/h4-6,8-11,15-18,31,36-39,41,50-52,54H,2-3,7,12-14,20-22H2,1H3,(H,48,53)/t31-,36+,37-,38+,39+,41?/m0/s1
• InChIKey: MKGPPPNTNCSALX-BDBOVMRISA-N
• XLogP: 4.33
• TPSA: 196.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.27
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-chloro-2-[(2-cyano-4-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]phenyl]methyl]-N-[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]piperidine-2-carboxamide?

The IUPAC name of (2S)-1-[[5-chloro-2-[(2-cyano-4-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]phenyl]methyl]-N-[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]piperidine-2-carboxamide (CID 164628994) is (2S)-1-[[5-chloro-2-[(2-cyano-4-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]phenyl]methyl]-N-[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]piperidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[[5-chloro-2-[(2-cyano-4-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]phenyl]methyl]-N-[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]piperidine-2-carboxamide?

The canonical SMILES for (2S)-1-[[5-chloro-2-[(2-cyano-4-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]phenyl]methyl]-N-[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]piperidine-2-carboxamide is Cc1c(-c2ccc3c(c2)OCCO3)cccc1C(F)(F)Oc1cc(OCc2ccnc(C#N)c2)c(CN2CCCC[C@H]2C(=O)N[C@@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)cc1Cl.

What is the InChIKey of (2S)-1-[[5-chloro-2-[(2-cyano-4-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]phenyl]methyl]-N-[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]piperidine-2-carboxamide?

The InChIKey is MKGPPPNTNCSALX-BDBOVMRISA-N. The full InChI is InChI=1S/C42H43ClF2N4O10/c1-23-28(25-8-9-32-35(17-25)56-14-13-55-32)5-4-6-29(23)42(44,45)59-34-18-33(57-22-24-10-11-47-27(15-24)19-46)26(16-30(34)43)20-49-12-3-2-7-31(49)40(53)48-37-39(52)38(51)36(21-50)58-41(37)54/h4-6,8-11,15-18,31,36-39,41,50-52,54H,2-3,7,12-14,20-22H2,1H3,(H,48,53)/t31-,36+,37-,38+,39+,41?/m0/s1.

What are the key properties of (2S)-1-[[5-chloro-2-[(2-cyano-4-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]phenyl]methyl]-N-[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]piperidine-2-carboxamide?

(2S)-1-[[5-chloro-2-[(2-cyano-4-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]phenyl]methyl]-N-[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]piperidine-2-carboxamide has a molecular weight of 837.27 g/mol, XLogP of 4.33, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[5-chloro-2-[(2-cyano-4-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]phenyl]methyl]-N-[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]piperidine-2-carboxamide is sourced from PubChem (CID 164628994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).