[3-[6-(difluoromethoxy)-1H-pyrrolo[2,3-b]pyridin-2-yl]-4-morpholin-4-ylphenyl]-imino-methyl-oxo-λ6-sulfane

C19H20F2N4O3S — CID 176573885

IUPAC[3-[6-(difluoromethoxy)-1H-pyrrolo[2,3-b]pyridin-2-yl]-4-morpholin-4-ylphenyl]-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)c1ccc(N2CCOCC2)c(-c2cc3ccc(OC(F)F)nc3[nH]2)c1
InChIInChI=1S/C19H20F2N4O3S/c1-29(22,26)13-3-4-16(25-6-8-27-9-7-25)14(11-13)15-10-12-2-5-17(28-19(20)21)24-18(12)23-15/h2-5,10-11,19,22H,6-9H2,1H3,(H,23,24)
InChIKeyXQPATXVCNNWXMC-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.70
Rot. Bonds5

About [3-[6-(difluoromethoxy)-1H-pyrrolo[2,3-b]pyridin-2-yl]-4-morpholin-4-ylphenyl]-imino-methyl-oxo-λ6-sulfane

[3-[6-(difluoromethoxy)-1H-pyrrolo[2,3-b]pyridin-2-yl]-4-morpholin-4-ylphenyl]-imino-methyl-oxo-λ6-sulfane (PubChem CID 176573885) has the molecular formula C19H20F2N4O3S and a molecular weight of 422.46 g/mol. Its IUPAC name is [3-[6-(difluoromethoxy)-1H-pyrrolo[2,3-b]pyridin-2-yl]-4-morpholin-4-ylphenyl]-imino-methyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[3-[6-(difluoromethoxy)-1H-pyrrolo[2,3-b]pyridin-2-yl]-4-morpholin-4-ylphenyl]-imino-methyl-oxo-λ6-sulfane
PubChem CID176573885
Molecular FormulaC19H20F2N4O3S
Molecular Weight422.46 g/mol
Exact Mass422.12
IUPAC Name[3-[6-(difluoromethoxy)-1H-pyrrolo[2,3-b]pyridin-2-yl]-4-morpholin-4-ylphenyl]-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)c1ccc(N2CCOCC2)c(-c2cc3ccc(OC(F)F)nc3[nH]2)c1
InChIInChI=1S/C19H20F2N4O3S/c1-29(22,26)13-3-4-16(25-6-8-27-9-7-25)14(11-13)15-10-12-2-5-17(28-19(20)21)24-18(12)23-15/h2-5,10-11,19,22H,6-9H2,1H3,(H,23,24)
InChIKeyXQPATXVCNNWXMC-UHFFFAOYSA-N
XLogP3.70
TPSA91.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[6-(difluoromethoxy)-1H-pyrrolo[2,3-b]pyridin-2-yl]-4-morpholin-4-ylphenyl]-imino-methyl-oxo-λ6-sulfane?
The IUPAC name of [3-[6-(difluoromethoxy)-1H-pyrrolo[2,3-b]pyridin-2-yl]-4-morpholin-4-ylphenyl]-imino-methyl-oxo-λ6-sulfane (CID 176573885) is [3-[6-(difluoromethoxy)-1H-pyrrolo[2,3-b]pyridin-2-yl]-4-morpholin-4-ylphenyl]-imino-methyl-oxo-λ6-sulfane.
What is the SMILES notation for [3-[6-(difluoromethoxy)-1H-pyrrolo[2,3-b]pyridin-2-yl]-4-morpholin-4-ylphenyl]-imino-methyl-oxo-λ6-sulfane?
The canonical SMILES for [3-[6-(difluoromethoxy)-1H-pyrrolo[2,3-b]pyridin-2-yl]-4-morpholin-4-ylphenyl]-imino-methyl-oxo-λ6-sulfane is [H]N=S(C)(=O)c1ccc(N2CCOCC2)c(-c2cc3ccc(OC(F)F)nc3[nH]2)c1.
What is the InChIKey of [3-[6-(difluoromethoxy)-1H-pyrrolo[2,3-b]pyridin-2-yl]-4-morpholin-4-ylphenyl]-imino-methyl-oxo-λ6-sulfane?
The InChIKey is XQPATXVCNNWXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N4O3S/c1-29(22,26)13-3-4-16(25-6-8-27-9-7-25)14(11-13)15-10-12-2-5-17(28-19(20)21)24-18(12)23-15/h2-5,10-11,19,22H,6-9H2,1H3,(H,23,24).
What are the key properties of [3-[6-(difluoromethoxy)-1H-pyrrolo[2,3-b]pyridin-2-yl]-4-morpholin-4-ylphenyl]-imino-methyl-oxo-λ6-sulfane?
[3-[6-(difluoromethoxy)-1H-pyrrolo[2,3-b]pyridin-2-yl]-4-morpholin-4-ylphenyl]-imino-methyl-oxo-λ6-sulfane has a molecular weight of 422.46 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-(difluoromethoxy)-1H-pyrrolo[2,3-b]pyridin-2-yl]-4-morpholin-4-ylphenyl]-imino-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 176573885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).