4-[2-[(1-tert-butylpiperidin-4-yl)amino]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

C24H32N4O3S — CID 158024011

IUPAC4-[2-[(1-tert-butylpiperidin-4-yl)amino]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCn1cc(-c2cc(S(C)(=O)=O)ccc2NC2CCN(C(C)(C)C)CC2)c2cc[nH]c2c1=O
InChIInChI=1S/C24H32N4O3S/c1-24(2,3)28-12-9-16(10-13-28)26-21-7-6-17(32(5,30)31)14-19(21)20-15-27(4)23(29)22-18(20)8-11-25-22/h6-8,11,14-16,25-26H,9-10,12-13H2,1-5H3
InChIKeyFGJZACQEOIPIBC-UHFFFAOYSA-N
MW456.61 g/mol
LogP3.61
Rot. Bonds4

About 4-[2-[(1-tert-butylpiperidin-4-yl)amino]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

4-[2-[(1-tert-butylpiperidin-4-yl)amino]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 158024011) has the molecular formula C24H32N4O3S and a molecular weight of 456.61 g/mol. Its IUPAC name is 4-[2-[(1-tert-butylpiperidin-4-yl)amino]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name4-[2-[(1-tert-butylpiperidin-4-yl)amino]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID158024011
Molecular FormulaC24H32N4O3S
Molecular Weight456.61 g/mol
Exact Mass456.22
IUPAC Name4-[2-[(1-tert-butylpiperidin-4-yl)amino]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCn1cc(-c2cc(S(C)(=O)=O)ccc2NC2CCN(C(C)(C)C)CC2)c2cc[nH]c2c1=O
InChIInChI=1S/C24H32N4O3S/c1-24(2,3)28-12-9-16(10-13-28)26-21-7-6-17(32(5,30)31)14-19(21)20-15-27(4)23(29)22-18(20)8-11-25-22/h6-8,11,14-16,25-26H,9-10,12-13H2,1-5H3
InChIKeyFGJZACQEOIPIBC-UHFFFAOYSA-N
XLogP3.61
TPSA87.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(cyclohexylamino)-5-(methylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135227144
4-[2-(cycloheptylamino)-5-(propan-2-ylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135227206
4-[2-(cycloheptylamino)-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135226830
4-[2-(cyclooctylamino)-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135226805
6-methyl-4-[5-methylsulfanyl-2-(spiro[2.5]octan-6-ylamino)phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135227185
4-[2-[(1-amino-4-tricyclo[4.3.1.13,8]undecanyl)oxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 139550478
4-[5-(cyclopropylsulfonimidoyl)-2-(2,4-difluoroanilino)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135226786
N-cyclohexyl-3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]benzamide
CID 86582450
4-[2-(cyclopropylmethylamino)-5-ethylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135227160
4-[2-(2-azaspiro[3.3]heptan-2-yl)-5-methylsulfonylphenyl]-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-7-one
CID 153396305
6-[4-methylsulfonyl-2-[7-oxo-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 153396311
4-(5-ethylsulfonyl-2-piperidin-1-ylphenyl)-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 146326626

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1-tert-butylpiperidin-4-yl)amino]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 4-[2-[(1-tert-butylpiperidin-4-yl)amino]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (CID 158024011) is 4-[2-[(1-tert-butylpiperidin-4-yl)amino]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 4-[2-[(1-tert-butylpiperidin-4-yl)amino]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 4-[2-[(1-tert-butylpiperidin-4-yl)amino]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is Cn1cc(-c2cc(S(C)(=O)=O)ccc2NC2CCN(C(C)(C)C)CC2)c2cc[nH]c2c1=O.
What is the InChIKey of 4-[2-[(1-tert-butylpiperidin-4-yl)amino]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is FGJZACQEOIPIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3S/c1-24(2,3)28-12-9-16(10-13-28)26-21-7-6-17(32(5,30)31)14-19(21)20-15-27(4)23(29)22-18(20)8-11-25-22/h6-8,11,14-16,25-26H,9-10,12-13H2,1-5H3.
What are the key properties of 4-[2-[(1-tert-butylpiperidin-4-yl)amino]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
4-[2-[(1-tert-butylpiperidin-4-yl)amino]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 456.61 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1-tert-butylpiperidin-4-yl)amino]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 158024011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).