N-[3-[4-(3-hydroxy-3-methylbutoxy)-6-methylsulfonyl-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide

C21H26N4O5S — CID 170694268

IUPACN-[3-[4-(3-hydroxy-3-methylbutoxy)-6-methylsulfonyl-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide
SMILESCC(=O)Nc1cc2c(-c3cc(OCCC(C)(C)O)cc(S(C)(=O)=O)n3)cn(C)c2cn1
InChIInChI=1S/C21H26N4O5S/c1-13(26)23-19-10-15-16(12-25(4)18(15)11-22-19)17-8-14(30-7-6-21(2,3)27)9-20(24-17)31(5,28)29/h8-12,27H,6-7H2,1-5H3,(H,22,23,26)
InChIKeyMTZNAXBHLHGBOR-UHFFFAOYSA-N
MW446.53 g/mol
LogP2.54
Rot. Bonds7

About N-[3-[4-(3-hydroxy-3-methylbutoxy)-6-methylsulfonyl-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide

N-[3-[4-(3-hydroxy-3-methylbutoxy)-6-methylsulfonyl-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide (PubChem CID 170694268) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is N-[3-[4-(3-hydroxy-3-methylbutoxy)-6-methylsulfonyl-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide.

Molecular Properties

Compound NameN-[3-[4-(3-hydroxy-3-methylbutoxy)-6-methylsulfonyl-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide
PubChem CID170694268
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC NameN-[3-[4-(3-hydroxy-3-methylbutoxy)-6-methylsulfonyl-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide
SMILESCC(=O)Nc1cc2c(-c3cc(OCCC(C)(C)O)cc(S(C)(=O)=O)n3)cn(C)c2cn1
InChIInChI=1S/C21H26N4O5S/c1-13(26)23-19-10-15-16(12-25(4)18(15)11-22-19)17-8-14(30-7-6-21(2,3)27)9-20(24-17)31(5,28)29/h8-12,27H,6-7H2,1-5H3,(H,22,23,26)
InChIKeyMTZNAXBHLHGBOR-UHFFFAOYSA-N
XLogP2.54
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-(4-methoxy-6-methylsulfonyl-2-pyridinyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide
CID 166132128
N-[1-methyl-3-[6-methylsulfonyl-4-(oxetan-3-ylmethoxy)-2-pyridinyl]pyrrolo[2,3-c]pyridin-5-yl]acetamide
CID 170694301
N-[3-[6-[(3R)-3-methoxyoxolan-3-yl]-4-propoxy-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide
CID 139482485
N-[3-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide
CID 177028709
N-[3-[6-(3-hydroxyoxetan-3-yl)-4-methoxy-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide
CID 139464906
N-[3-(2-cyclobutyl-7-methylsulfonyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide
CID 172560557
N-[3-[2-(1,1-difluoroethyl)-6-(oxetan-3-yloxy)pyrimidin-4-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide
CID 177028839
N-[3-[4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropoxy]-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide
CID 151147831
N-[4-[(4-ethoxy-6-methylsulfonyl-2-pyridinyl)amino]-5-(1-methylpyrazol-3-yl)-2-pyridinyl]acetamide
CID 166918982
N-[1-methyl-3-(6-methylsulfanyl-4-oxo-1H-pyridin-2-yl)pyrrolo[2,3-c]pyridin-5-yl]acetamide
CID 170694300
N-[5-(5-fluoro-2-pyridinyl)-4-[[4-(2-methoxyethoxy)-6-methylsulfonyl-2-pyridinyl]amino]-2-pyridinyl]acetamide
CID 166918750
N-[4-[[4-(cyclopropylmethoxy)-6-methylsulfonyl-2-pyridinyl]amino]-5-(1-methylpyrazol-3-yl)-2-pyridinyl]acetamide
CID 166918615

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-hydroxy-3-methylbutoxy)-6-methylsulfonyl-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide?
The IUPAC name of N-[3-[4-(3-hydroxy-3-methylbutoxy)-6-methylsulfonyl-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide (CID 170694268) is N-[3-[4-(3-hydroxy-3-methylbutoxy)-6-methylsulfonyl-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide.
What is the SMILES notation for N-[3-[4-(3-hydroxy-3-methylbutoxy)-6-methylsulfonyl-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide?
The canonical SMILES for N-[3-[4-(3-hydroxy-3-methylbutoxy)-6-methylsulfonyl-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide is CC(=O)Nc1cc2c(-c3cc(OCCC(C)(C)O)cc(S(C)(=O)=O)n3)cn(C)c2cn1.
What is the InChIKey of N-[3-[4-(3-hydroxy-3-methylbutoxy)-6-methylsulfonyl-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide?
The InChIKey is MTZNAXBHLHGBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5S/c1-13(26)23-19-10-15-16(12-25(4)18(15)11-22-19)17-8-14(30-7-6-21(2,3)27)9-20(24-17)31(5,28)29/h8-12,27H,6-7H2,1-5H3,(H,22,23,26).
What are the key properties of N-[3-[4-(3-hydroxy-3-methylbutoxy)-6-methylsulfonyl-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide?
N-[3-[4-(3-hydroxy-3-methylbutoxy)-6-methylsulfonyl-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide has a molecular weight of 446.53 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-hydroxy-3-methylbutoxy)-6-methylsulfonyl-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide is sourced from PubChem (CID 170694268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).