5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C93H92N16O11S — CID 158341147

IUPAC5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCS(=O)(=O)N1CCN(c2ccc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)ccnc4[nH]3)cc2)CC1.N#CCC(=O)N1CCN(c2ccc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)ccnc4[nH]3)cc2)CC1.N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCN(C(=O)CO)CC5)cc4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C32H30N6O3.C31H31N5O4.C30H31N5O4S/c33-11-7-31(39)38-15-13-37(14-16-38)25-4-1-22(2-5-25)29-20-28-27(8-12-35-32(28)36-29)23-3-6-30(24(19-23)21-34)41-26-9-17-40-18-10-26;32-19-23-17-22(3-6-29(23)40-25-8-15-39-16-9-25)26-7-10-33-31-27(26)18-28(34-31)21-1-4-24(5-2-21)35-11-13-36(14-12-35)30(38)20-37;1-40(36,37)35-14-12-34(13-15-35)24-5-2-21(3-6-24)28-19-27-26(8-11-32-30(27)33-28)22-4-7-29(23(18-22)20-31)39-25-9-16-38-17-10-25/h1-6,8,12,19-20,26H,7,9-10,13-18H2,(H,35,36);1-7,10,17-18,25,37H,8-9,11-16,20H2,(H,33,34);2-8,11,18-19,25H,9-10,12-17H2,1H3,(H,32,33)
InChIKeyGREFAFYZWFHFGG-UHFFFAOYSA-N
MW1641.93 g/mol
LogP13.26
Rot. Bonds18

About 5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 158341147) has the molecular formula C93H92N16O11S and a molecular weight of 1641.93 g/mol. Its IUPAC name is 5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID158341147
Molecular FormulaC93H92N16O11S
Molecular Weight1641.93 g/mol
Exact Mass1640.69
IUPAC Name5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCS(=O)(=O)N1CCN(c2ccc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)ccnc4[nH]3)cc2)CC1.N#CCC(=O)N1CCN(c2ccc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)ccnc4[nH]3)cc2)CC1.N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCN(C(=O)CO)CC5)cc4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C32H30N6O3.C31H31N5O4.C30H31N5O4S/c33-11-7-31(39)38-15-13-37(14-16-38)25-4-1-22(2-5-25)29-20-28-27(8-12-35-32(28)36-29)23-3-6-30(24(19-23)21-34)41-26-9-17-40-18-10-26;32-19-23-17-22(3-6-29(23)40-25-8-15-39-16-9-25)26-7-10-33-31-27(26)18-28(34-31)21-1-4-24(5-2-21)35-11-13-36(14-12-35)30(38)20-37;1-40(36,37)35-14-12-34(13-15-35)24-5-2-21(3-6-24)28-19-27-26(8-11-32-30(27)33-28)22-4-7-29(23(18-22)20-31)39-25-9-16-38-17-10-25/h1-6,8,12,19-20,26H,7,9-10,13-18H2,(H,35,36);1-7,10,17-18,25,37H,8-9,11-16,20H2,(H,33,34);2-8,11,18-19,25H,9-10,12-17H2,1H3,(H,32,33)
InChIKeyGREFAFYZWFHFGG-UHFFFAOYSA-N
XLogP13.26
TPSA344.53 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001641.93
LogP ≤ 513.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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Related Compounds

US10072001, Example 182
CID 118537328
US10072001, Example 152
CID 118537346
US10072001, Example 30
CID 118537349
US10072001, Example 15
CID 118537366
US10072001, Example 27
CID 118537449
US10072001, Example 19
CID 118537492
US10072001, Example 16
CID 118537501
US10072001, Example 56
CID 118537530
US10072001, Example 55
CID 118537561
US10072001, Example 198
CID 118537602
US10072001, Example 196
CID 118537639
US10072001, Example 20
CID 118537700

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 158341147) is 5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is CS(=O)(=O)N1CCN(c2ccc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)ccnc4[nH]3)cc2)CC1.N#CCC(=O)N1CCN(c2ccc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)ccnc4[nH]3)cc2)CC1.N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCN(C(=O)CO)CC5)cc4)cc23)ccc1OC1CCOCC1.
What is the InChIKey of 5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is GREFAFYZWFHFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N6O3.C31H31N5O4.C30H31N5O4S/c33-11-7-31(39)38-15-13-37(14-16-38)25-4-1-22(2-5-25)29-20-28-27(8-12-35-32(28)36-29)23-3-6-30(24(19-23)21-34)41-26-9-17-40-18-10-26;32-19-23-17-22(3-6-29(23)40-25-8-15-39-16-9-25)26-7-10-33-31-27(26)18-28(34-31)21-1-4-24(5-2-21)35-11-13-36(14-12-35)30(38)20-37;1-40(36,37)35-14-12-34(13-15-35)24-5-2-21(3-6-24)28-19-27-26(8-11-32-30(27)33-28)22-4-7-29(23(18-22)20-31)39-25-9-16-38-17-10-25/h1-6,8,12,19-20,26H,7,9-10,13-18H2,(H,35,36);1-7,10,17-18,25,37H,8-9,11-16,20H2,(H,33,34);2-8,11,18-19,25H,9-10,12-17H2,1H3,(H,32,33).
What are the key properties of 5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 1641.93 g/mol, XLogP of 13.26, 18 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 158341147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).