3-anilino-2-[3-(cyclopropylmethoxy)-4-pyridinyl]-6-methylsulfonyl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one

C23H24N4O4S — CID 129246401

IUPAC3-anilino-2-[3-(cyclopropylmethoxy)-4-pyridinyl]-6-methylsulfonyl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one
SMILESCS(=O)(=O)N1CC(=O)c2c([nH]c(-c3ccncc3OCC3CC3)c2Nc2ccccc2)C1
InChIInChI=1S/C23H24N4O4S/c1-32(29,30)27-12-18-21(19(28)13-27)23(25-16-5-3-2-4-6-16)22(26-18)17-9-10-24-11-20(17)31-14-15-7-8-15/h2-6,9-11,15,25-26H,7-8,12-14H2,1H3
InChIKeyALHXSOMHXNUIKB-UHFFFAOYSA-N
MW452.54 g/mol
LogP3.57
Rot. Bonds7

About 3-anilino-2-[3-(cyclopropylmethoxy)-4-pyridinyl]-6-methylsulfonyl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one

3-anilino-2-[3-(cyclopropylmethoxy)-4-pyridinyl]-6-methylsulfonyl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one (PubChem CID 129246401) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is 3-anilino-2-[3-(cyclopropylmethoxy)-4-pyridinyl]-6-methylsulfonyl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one.

Molecular Properties

Compound Name3-anilino-2-[3-(cyclopropylmethoxy)-4-pyridinyl]-6-methylsulfonyl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one
PubChem CID129246401
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC Name3-anilino-2-[3-(cyclopropylmethoxy)-4-pyridinyl]-6-methylsulfonyl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one
SMILESCS(=O)(=O)N1CC(=O)c2c([nH]c(-c3ccncc3OCC3CC3)c2Nc2ccccc2)C1
InChIInChI=1S/C23H24N4O4S/c1-32(29,30)27-12-18-21(19(28)13-27)23(25-16-5-3-2-4-6-16)22(26-18)17-9-10-24-11-20(17)31-14-15-7-8-15/h2-6,9-11,15,25-26H,7-8,12-14H2,1H3
InChIKeyALHXSOMHXNUIKB-UHFFFAOYSA-N
XLogP3.57
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-anilino-2-[3-(cyclopropylmethoxy)-4-pyridinyl]-6-methylsulfonyl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one?
The IUPAC name of 3-anilino-2-[3-(cyclopropylmethoxy)-4-pyridinyl]-6-methylsulfonyl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one (CID 129246401) is 3-anilino-2-[3-(cyclopropylmethoxy)-4-pyridinyl]-6-methylsulfonyl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one.
What is the SMILES notation for 3-anilino-2-[3-(cyclopropylmethoxy)-4-pyridinyl]-6-methylsulfonyl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one?
The canonical SMILES for 3-anilino-2-[3-(cyclopropylmethoxy)-4-pyridinyl]-6-methylsulfonyl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one is CS(=O)(=O)N1CC(=O)c2c([nH]c(-c3ccncc3OCC3CC3)c2Nc2ccccc2)C1.
What is the InChIKey of 3-anilino-2-[3-(cyclopropylmethoxy)-4-pyridinyl]-6-methylsulfonyl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one?
The InChIKey is ALHXSOMHXNUIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-32(29,30)27-12-18-21(19(28)13-27)23(25-16-5-3-2-4-6-16)22(26-18)17-9-10-24-11-20(17)31-14-15-7-8-15/h2-6,9-11,15,25-26H,7-8,12-14H2,1H3.
What are the key properties of 3-anilino-2-[3-(cyclopropylmethoxy)-4-pyridinyl]-6-methylsulfonyl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one?
3-anilino-2-[3-(cyclopropylmethoxy)-4-pyridinyl]-6-methylsulfonyl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one has a molecular weight of 452.54 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-2-[3-(cyclopropylmethoxy)-4-pyridinyl]-6-methylsulfonyl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one is sourced from PubChem (CID 129246401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).