5-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-[1-(4-methylphenyl)sulfonyl-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]pyridine-4-carbonitrile

C40H39F2N7O6S — CID 118537326

IUPAC5-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-[1-(4-methylphenyl)sulfonyl-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]pyridine-4-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2c(-c3ccc(N4CCN(C5COC5)CC4)cc3)cc3c(-c4cc(C#N)c(OC5CCN(C(=O)CO)CC5(F)F)cn4)ccnc32)cc1
InChIInChI=1S/C40H39F2N7O6S/c1-26-2-8-31(9-3-26)56(52,53)49-35(27-4-6-29(7-5-27)46-14-16-47(17-15-46)30-23-54-24-30)19-33-32(10-12-44-39(33)49)34-18-28(20-43)36(21-45-34)55-37-11-13-48(38(51)22-50)25-40(37,41)42/h2-10,12,18-19,21,30,37,50H,11,13-17,22-25H2,1H3
InChIKeyAMTCYVCTPITLBU-UHFFFAOYSA-N
MW783.86 g/mol
LogP4.31
Rot. Bonds9

About 5-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-[1-(4-methylphenyl)sulfonyl-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]pyridine-4-carbonitrile

5-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-[1-(4-methylphenyl)sulfonyl-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]pyridine-4-carbonitrile (PubChem CID 118537326) has the molecular formula C40H39F2N7O6S and a molecular weight of 783.86 g/mol. Its IUPAC name is 5-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-[1-(4-methylphenyl)sulfonyl-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name5-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-[1-(4-methylphenyl)sulfonyl-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]pyridine-4-carbonitrile
PubChem CID118537326
Molecular FormulaC40H39F2N7O6S
Molecular Weight783.86 g/mol
Exact Mass783.27
IUPAC Name5-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-[1-(4-methylphenyl)sulfonyl-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]pyridine-4-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2c(-c3ccc(N4CCN(C5COC5)CC4)cc3)cc3c(-c4cc(C#N)c(OC5CCN(C(=O)CO)CC5(F)F)cn4)ccnc32)cc1
InChIInChI=1S/C40H39F2N7O6S/c1-26-2-8-31(9-3-26)56(52,53)49-35(27-4-6-29(7-5-27)46-14-16-47(17-15-46)30-23-54-24-30)19-33-32(10-12-44-39(33)49)34-18-28(20-43)36(21-45-34)55-37-11-13-48(38(51)22-50)25-40(37,41)42/h2-10,12,18-19,21,30,37,50H,11,13-17,22-25H2,1H3
InChIKeyAMTCYVCTPITLBU-UHFFFAOYSA-N
XLogP4.31
TPSA154.12 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.86
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Analyze 5-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-[1-(4-methylphenyl)sulfonyl-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]pyridine-4-carbonitrile with MolForge

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Related Compounds

US10072001, Example 176
CID 118537763
9-Benzenesulfonyl-5-[1-(2,2-difluoroethyl)-piperidin-4-yloxy]-9H-dipyrido[2,3-b;4',3'-d]pyrrole-6-carbonitrile
CID 58365117
N-[6-(3-cyano-1-cyclopentyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)pyridin-3-yl]sulfonyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
CID 66734419
N-[[6-(3-cyano-1-cyclopentyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-3-pyridinyl]sulfonyl]-N-(1,1,1-trifluoropropan-2-yl)acetamide
CID 77181928
5-(5-fluoro-2-(3-methoxy-4-morpholinophenyl)-1-tosyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-((tetrahydro-2H-pyran-4-yl)oxy)benzonitrile
CID 118537496
5-((3,3-difluoropiperidin-4-yl)oxy)-2-(2-(4-(4-(oxetan-3-yl)piperazin-1-yl)phenyl)-1-tosyl-1H-pyrrolo[2,3-b]pyridin-4-yl)isonicotinonitrile
CID 118537632
5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxybenzonitrile
CID 118552001
8-(Benzenesulfonyl)-3-[1-(2-fluoropropyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
CID 123755898
2-(3,6-dihydro-2H-pyran-4-yl)-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile
CID 171614826
3-(2-Fluoroethoxy)-4-[6-[6-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile
CID 171614902
9-Benzenesulfonyl-5-[1-(2-hydroxyethyl)-piperidin-4-yloxy]-9H-dipyrido[2,3-b;4',3'-d]pyrrole-6-carbonitrile
CID 67248027
3-(5-Methoxy-2-pyridinyl)-2-methyl-1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine
CID 70648477

Frequently Asked Questions

What is the IUPAC name of 5-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-[1-(4-methylphenyl)sulfonyl-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]pyridine-4-carbonitrile?
The IUPAC name of 5-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-[1-(4-methylphenyl)sulfonyl-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]pyridine-4-carbonitrile (CID 118537326) is 5-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-[1-(4-methylphenyl)sulfonyl-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 5-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-[1-(4-methylphenyl)sulfonyl-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]pyridine-4-carbonitrile?
The canonical SMILES for 5-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-[1-(4-methylphenyl)sulfonyl-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]pyridine-4-carbonitrile is Cc1ccc(S(=O)(=O)n2c(-c3ccc(N4CCN(C5COC5)CC4)cc3)cc3c(-c4cc(C#N)c(OC5CCN(C(=O)CO)CC5(F)F)cn4)ccnc32)cc1.
What is the InChIKey of 5-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-[1-(4-methylphenyl)sulfonyl-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]pyridine-4-carbonitrile?
The InChIKey is AMTCYVCTPITLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39F2N7O6S/c1-26-2-8-31(9-3-26)56(52,53)49-35(27-4-6-29(7-5-27)46-14-16-47(17-15-46)30-23-54-24-30)19-33-32(10-12-44-39(33)49)34-18-28(20-43)36(21-45-34)55-37-11-13-48(38(51)22-50)25-40(37,41)42/h2-10,12,18-19,21,30,37,50H,11,13-17,22-25H2,1H3.
What are the key properties of 5-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-[1-(4-methylphenyl)sulfonyl-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]pyridine-4-carbonitrile?
5-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-[1-(4-methylphenyl)sulfonyl-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]pyridine-4-carbonitrile has a molecular weight of 783.86 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-[1-(4-methylphenyl)sulfonyl-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 118537326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).