N-[(3S)-1-chloro-2-oxooctan-3-yl]-6-fluoropyridine-3-carboxamide;2,6-difluorophenol;N-[(3S)-1-(2,6-difluorophenoxy)-2-oxooctan-3-yl]-6-fluoropyridine-3-carboxamide;sulfane

C40H47ClF6N4O6S2 — CID 159149422

IUPACN-[(3S)-1-chloro-2-oxooctan-3-yl]-6-fluoropyridine-3-carboxamide;2,6-difluorophenol;N-[(3S)-1-(2,6-difluorophenoxy)-2-oxooctan-3-yl]-6-fluoropyridine-3-carboxamide;sulfane
SMILESCCCCC[C@H](NC(=O)c1ccc(F)nc1)C(=O)CCl.CCCCC[C@H](NC(=O)c1ccc(F)nc1)C(=O)COc1c(F)cccc1F.Oc1c(F)cccc1F.S.S
InChIInChI=1S/C20H21F3N2O3.C14H18ClFN2O2.C6H4F2O.2H2S/c1-2-3-4-8-16(25-20(27)13-9-10-18(23)24-11-13)17(26)12-28-19-14(21)6-5-7-15(19)22;1-2-3-4-5-11(12(19)8-15)18-14(20)10-6-7-13(16)17-9-10;7-4-2-1-3-5(8)6(4)9;;/h5-7,9-11,16H,2-4,8,12H2,1H3,(H,25,27);6-7,9,11H,2-5,8H2,1H3,(H,18,20);1-3,9H;2*1H2/t16-;11-;;;/m00.../s1
InChIKeyKJBYUGFSNFJUPO-GPQXLLAKSA-N
MW893.41 g/mol
LogP8.43
Rot. Bonds18

About N-[(3S)-1-chloro-2-oxooctan-3-yl]-6-fluoropyridine-3-carboxamide;2,6-difluorophenol;N-[(3S)-1-(2,6-difluorophenoxy)-2-oxooctan-3-yl]-6-fluoropyridine-3-carboxamide;sulfane

N-[(3S)-1-chloro-2-oxooctan-3-yl]-6-fluoropyridine-3-carboxamide;2,6-difluorophenol;N-[(3S)-1-(2,6-difluorophenoxy)-2-oxooctan-3-yl]-6-fluoropyridine-3-carboxamide;sulfane (PubChem CID 159149422) has the molecular formula C40H47ClF6N4O6S2 and a molecular weight of 893.41 g/mol. Its IUPAC name is N-[(3S)-1-chloro-2-oxooctan-3-yl]-6-fluoropyridine-3-carboxamide;2,6-difluorophenol;N-[(3S)-1-(2,6-difluorophenoxy)-2-oxooctan-3-yl]-6-fluoropyridine-3-carboxamide;sulfane.

Molecular Properties

Compound NameN-[(3S)-1-chloro-2-oxooctan-3-yl]-6-fluoropyridine-3-carboxamide;2,6-difluorophenol;N-[(3S)-1-(2,6-difluorophenoxy)-2-oxooctan-3-yl]-6-fluoropyridine-3-carboxamide;sulfane
PubChem CID159149422
Molecular FormulaC40H47ClF6N4O6S2
Molecular Weight893.41 g/mol
Exact Mass892.25
IUPAC NameN-[(3S)-1-chloro-2-oxooctan-3-yl]-6-fluoropyridine-3-carboxamide;2,6-difluorophenol;N-[(3S)-1-(2,6-difluorophenoxy)-2-oxooctan-3-yl]-6-fluoropyridine-3-carboxamide;sulfane
SMILESCCCCC[C@H](NC(=O)c1ccc(F)nc1)C(=O)CCl.CCCCC[C@H](NC(=O)c1ccc(F)nc1)C(=O)COc1c(F)cccc1F.Oc1c(F)cccc1F.S.S
InChIInChI=1S/C20H21F3N2O3.C14H18ClFN2O2.C6H4F2O.2H2S/c1-2-3-4-8-16(25-20(27)13-9-10-18(23)24-11-13)17(26)12-28-19-14(21)6-5-7-15(19)22;1-2-3-4-5-11(12(19)8-15)18-14(20)10-6-7-13(16)17-9-10;7-4-2-1-3-5(8)6(4)9;;/h5-7,9-11,16H,2-4,8,12H2,1H3,(H,25,27);6-7,9,11H,2-5,8H2,1H3,(H,18,20);1-3,9H;2*1H2/t16-;11-;;;/m00.../s1
InChIKeyKJBYUGFSNFJUPO-GPQXLLAKSA-N
XLogP8.43
TPSA147.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.41
LogP ≤ 58.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-chloro-2-oxooctan-3-yl]-6-fluoropyridine-3-carboxamide;2,6-difluorophenol;N-[(3S)-1-(2,6-difluorophenoxy)-2-oxooctan-3-yl]-6-fluoropyridine-3-carboxamide;sulfane?
The IUPAC name of N-[(3S)-1-chloro-2-oxooctan-3-yl]-6-fluoropyridine-3-carboxamide;2,6-difluorophenol;N-[(3S)-1-(2,6-difluorophenoxy)-2-oxooctan-3-yl]-6-fluoropyridine-3-carboxamide;sulfane (CID 159149422) is N-[(3S)-1-chloro-2-oxooctan-3-yl]-6-fluoropyridine-3-carboxamide;2,6-difluorophenol;N-[(3S)-1-(2,6-difluorophenoxy)-2-oxooctan-3-yl]-6-fluoropyridine-3-carboxamide;sulfane.
What is the SMILES notation for N-[(3S)-1-chloro-2-oxooctan-3-yl]-6-fluoropyridine-3-carboxamide;2,6-difluorophenol;N-[(3S)-1-(2,6-difluorophenoxy)-2-oxooctan-3-yl]-6-fluoropyridine-3-carboxamide;sulfane?
The canonical SMILES for N-[(3S)-1-chloro-2-oxooctan-3-yl]-6-fluoropyridine-3-carboxamide;2,6-difluorophenol;N-[(3S)-1-(2,6-difluorophenoxy)-2-oxooctan-3-yl]-6-fluoropyridine-3-carboxamide;sulfane is CCCCC[C@H](NC(=O)c1ccc(F)nc1)C(=O)CCl.CCCCC[C@H](NC(=O)c1ccc(F)nc1)C(=O)COc1c(F)cccc1F.Oc1c(F)cccc1F.S.S.
What is the InChIKey of N-[(3S)-1-chloro-2-oxooctan-3-yl]-6-fluoropyridine-3-carboxamide;2,6-difluorophenol;N-[(3S)-1-(2,6-difluorophenoxy)-2-oxooctan-3-yl]-6-fluoropyridine-3-carboxamide;sulfane?
The InChIKey is KJBYUGFSNFJUPO-GPQXLLAKSA-N. The full InChI is InChI=1S/C20H21F3N2O3.C14H18ClFN2O2.C6H4F2O.2H2S/c1-2-3-4-8-16(25-20(27)13-9-10-18(23)24-11-13)17(26)12-28-19-14(21)6-5-7-15(19)22;1-2-3-4-5-11(12(19)8-15)18-14(20)10-6-7-13(16)17-9-10;7-4-2-1-3-5(8)6(4)9;;/h5-7,9-11,16H,2-4,8,12H2,1H3,(H,25,27);6-7,9,11H,2-5,8H2,1H3,(H,18,20);1-3,9H;2*1H2/t16-;11-;;;/m00.../s1.
What are the key properties of N-[(3S)-1-chloro-2-oxooctan-3-yl]-6-fluoropyridine-3-carboxamide;2,6-difluorophenol;N-[(3S)-1-(2,6-difluorophenoxy)-2-oxooctan-3-yl]-6-fluoropyridine-3-carboxamide;sulfane?
N-[(3S)-1-chloro-2-oxooctan-3-yl]-6-fluoropyridine-3-carboxamide;2,6-difluorophenol;N-[(3S)-1-(2,6-difluorophenoxy)-2-oxooctan-3-yl]-6-fluoropyridine-3-carboxamide;sulfane has a molecular weight of 893.41 g/mol, XLogP of 8.43, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-chloro-2-oxooctan-3-yl]-6-fluoropyridine-3-carboxamide;2,6-difluorophenol;N-[(3S)-1-(2,6-difluorophenoxy)-2-oxooctan-3-yl]-6-fluoropyridine-3-carboxamide;sulfane is sourced from PubChem (CID 159149422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).