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

C29H30F2N4O4S — CID 86581392

IUPAC2-[(4-cyclopropylpiperazin-1-yl)methyl]-4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2cc(CN3CCN(C4CC4)CC3)[nH]c2c1=O
InChIInChI=1S/C29H30F2N4O4S/c1-33-17-24(22-15-21(40(2,37)38)6-8-26(22)39-27-7-3-18(30)13-25(27)31)23-14-19(32-28(23)29(33)36)16-34-9-11-35(12-10-34)20-4-5-20/h3,6-8,13-15,17,20,32H,4-5,9-12,16H2,1-2H3
InChIKeyNGRVIDNTQTWZRY-UHFFFAOYSA-N
MW568.65 g/mol
LogP4.29
Rot. Bonds7

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

2-[(4-cyclopropylpiperazin-1-yl)methyl]-4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 86581392) has the molecular formula C29H30F2N4O4S and a molecular weight of 568.65 g/mol. Its IUPAC name is 2-[(4-cyclopropylpiperazin-1-yl)methyl]-4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name2-[(4-cyclopropylpiperazin-1-yl)methyl]-4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID86581392
Molecular FormulaC29H30F2N4O4S
Molecular Weight568.65 g/mol
Exact Mass568.20
IUPAC Name2-[(4-cyclopropylpiperazin-1-yl)methyl]-4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2cc(CN3CCN(C4CC4)CC3)[nH]c2c1=O
InChIInChI=1S/C29H30F2N4O4S/c1-33-17-24(22-15-21(40(2,37)38)6-8-26(22)39-27-7-3-18(30)13-25(27)31)23-14-19(32-28(23)29(33)36)16-34-9-11-35(12-10-34)20-4-5-20/h3,6-8,13-15,17,20,32H,4-5,9-12,16H2,1-2H3
InChIKeyNGRVIDNTQTWZRY-UHFFFAOYSA-N
XLogP4.29
TPSA87.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.65
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Mivebresib
CID 71600087
4-[2-(2,4-difluorophenoxy)-5-(methylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 89657560
N-[4-(2,4-difluorophenoxy)-3-[2-(3-methoxyprop-1-ynyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]ethanesulfonamide
CID 86581538
4-(2-cyclohexyloxy-5-ethylsulfonylphenyl)-6-methyl-2-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-7-one
CID 86582295
N-[4-[[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]anilino]methyl]phenyl]acetamide
CID 117775856
4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 146027046
4-[2-(2-bromo-6-methylphenoxy)-5-ethylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 155510847
4-[2-(2,4-difluorophenoxy)-5-ethylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 155523560
N-ethyl-4-[5-ethylsulfonyl-2-(2-fluoro-6-methylphenoxy)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 155523758
4-[2-(3,5-dimethylphenoxy)-5-ethylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 155528199
4-[2-(2-chloro-6-methylphenoxy)-5-ethylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 155533972
N-ethyl-4-[5-ethylsulfonyl-2-(2-methylphenoxy)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 155534721

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropylpiperazin-1-yl)methyl]-4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 2-[(4-cyclopropylpiperazin-1-yl)methyl]-4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (CID 86581392) is 2-[(4-cyclopropylpiperazin-1-yl)methyl]-4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 2-[(4-cyclopropylpiperazin-1-yl)methyl]-4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 2-[(4-cyclopropylpiperazin-1-yl)methyl]-4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is Cn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2cc(CN3CCN(C4CC4)CC3)[nH]c2c1=O.
What is the InChIKey of 2-[(4-cyclopropylpiperazin-1-yl)methyl]-4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is NGRVIDNTQTWZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N4O4S/c1-33-17-24(22-15-21(40(2,37)38)6-8-26(22)39-27-7-3-18(30)13-25(27)31)23-14-19(32-28(23)29(33)36)16-34-9-11-35(12-10-34)20-4-5-20/h3,6-8,13-15,17,20,32H,4-5,9-12,16H2,1-2H3.
What are the key properties of 2-[(4-cyclopropylpiperazin-1-yl)methyl]-4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
2-[(4-cyclopropylpiperazin-1-yl)methyl]-4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 568.65 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropylpiperazin-1-yl)methyl]-4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 86581392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).