5-(3,3-difluoropiperidin-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

C38H37F2N7O4S — CID 118537632

IUPAC5-(3,3-difluoropiperidin-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(OC5CCNCC5(F)F)cn4)ccnc32)cc1
InChIInChI=1S/C38H37F2N7O4S/c1-25-2-8-30(9-3-25)52(48,49)47-34(26-4-6-28(7-5-26)45-14-16-46(17-15-45)29-22-50-23-29)19-32-31(10-13-43-37(32)47)33-18-27(20-41)35(21-44-33)51-36-11-12-42-24-38(36,39)40/h2-10,13,18-19,21,29,36,42H,11-12,14-17,22-24H2,1H3
InChIKeyVBQTXENZFRMDKR-UHFFFAOYSA-N
MW725.82 g/mol
LogP5.08
Rot. Bonds8

About 5-(3,3-difluoropiperidin-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-difluoropiperidin-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 118537632) has the molecular formula C38H37F2N7O4S and a molecular weight of 725.82 g/mol. Its IUPAC name is 5-(3,3-difluoropiperidin-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-difluoropiperidin-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 CID118537632
Molecular FormulaC38H37F2N7O4S
Molecular Weight725.82 g/mol
Exact Mass725.26
IUPAC Name5-(3,3-difluoropiperidin-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(OC5CCNCC5(F)F)cn4)ccnc32)cc1
InChIInChI=1S/C38H37F2N7O4S/c1-25-2-8-30(9-3-25)52(48,49)47-34(26-4-6-28(7-5-26)45-14-16-46(17-15-45)29-22-50-23-29)19-32-31(10-13-43-37(32)47)33-18-27(20-41)35(21-44-33)51-36-11-12-42-24-38(36,39)40/h2-10,13,18-19,21,29,36,42H,11-12,14-17,22-24H2,1H3
InChIKeyVBQTXENZFRMDKR-UHFFFAOYSA-N
XLogP5.08
TPSA125.61 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500725.82
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,3-difluoropiperidin-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-difluoropiperidin-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 118537632) is 5-(3,3-difluoropiperidin-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-difluoropiperidin-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-difluoropiperidin-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(OC5CCNCC5(F)F)cn4)ccnc32)cc1.
What is the InChIKey of 5-(3,3-difluoropiperidin-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 VBQTXENZFRMDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37F2N7O4S/c1-25-2-8-30(9-3-25)52(48,49)47-34(26-4-6-28(7-5-26)45-14-16-46(17-15-45)29-22-50-23-29)19-32-31(10-13-43-37(32)47)33-18-27(20-41)35(21-44-33)51-36-11-12-42-24-38(36,39)40/h2-10,13,18-19,21,29,36,42H,11-12,14-17,22-24H2,1H3.
What are the key properties of 5-(3,3-difluoropiperidin-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-difluoropiperidin-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 725.82 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-difluoropiperidin-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 118537632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).