5-[1-(benzenesulfonyl)-2-(6-morpholin-4-yl-3-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C34H31N5O5S — CID 118537698

IUPAC5-[1-(benzenesulfonyl)-2-(6-morpholin-4-yl-3-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCOCC4)nc2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1
InChIInChI=1S/C34H31N5O5S/c35-22-26-20-24(6-8-32(26)44-27-11-16-42-17-12-27)29-10-13-36-34-30(29)21-31(39(34)45(40,41)28-4-2-1-3-5-28)25-7-9-33(37-23-25)38-14-18-43-19-15-38/h1-10,13,20-21,23,27H,11-12,14-19H2
InChIKeyFBORJENARBCLFO-UHFFFAOYSA-N
MW621.72 g/mol
LogP5.27
Rot. Bonds7

About 5-[1-(benzenesulfonyl)-2-(6-morpholin-4-yl-3-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[1-(benzenesulfonyl)-2-(6-morpholin-4-yl-3-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537698) has the molecular formula C34H31N5O5S and a molecular weight of 621.72 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)-2-(6-morpholin-4-yl-3-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[1-(benzenesulfonyl)-2-(6-morpholin-4-yl-3-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118537698
Molecular FormulaC34H31N5O5S
Molecular Weight621.72 g/mol
Exact Mass621.20
IUPAC Name5-[1-(benzenesulfonyl)-2-(6-morpholin-4-yl-3-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCOCC4)nc2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1
InChIInChI=1S/C34H31N5O5S/c35-22-26-20-24(6-8-32(26)44-27-11-16-42-17-12-27)29-10-13-36-34-30(29)21-31(39(34)45(40,41)28-4-2-1-3-5-28)25-7-9-33(37-23-25)38-14-18-43-19-15-38/h1-10,13,20-21,23,27H,11-12,14-19H2
InChIKeyFBORJENARBCLFO-UHFFFAOYSA-N
XLogP5.27
TPSA119.57 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.72
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

US10072001, Example 77
CID 118537452
US10072001, Example 47
CID 118537799
US10072001, Example 54
CID 118537377
US10072001, Example 82
CID 118537548
US10072001, Example 85
CID 118537376
US10072001, Example 83
CID 118537401
US10072001, Example 240
CID 118537408
US10072001, Example 239
CID 118537419
US10072001, Example 48
CID 118537428
US10072001, Example 308
CID 118537429
US10072001, Example 11
CID 118537448
US10072001, Example 7
CID 118537469

Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzenesulfonyl)-2-(6-morpholin-4-yl-3-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[1-(benzenesulfonyl)-2-(6-morpholin-4-yl-3-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537698) is 5-[1-(benzenesulfonyl)-2-(6-morpholin-4-yl-3-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[1-(benzenesulfonyl)-2-(6-morpholin-4-yl-3-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[1-(benzenesulfonyl)-2-(6-morpholin-4-yl-3-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCOCC4)nc2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1.
What is the InChIKey of 5-[1-(benzenesulfonyl)-2-(6-morpholin-4-yl-3-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is FBORJENARBCLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N5O5S/c35-22-26-20-24(6-8-32(26)44-27-11-16-42-17-12-27)29-10-13-36-34-30(29)21-31(39(34)45(40,41)28-4-2-1-3-5-28)25-7-9-33(37-23-25)38-14-18-43-19-15-38/h1-10,13,20-21,23,27H,11-12,14-19H2.
What are the key properties of 5-[1-(benzenesulfonyl)-2-(6-morpholin-4-yl-3-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[1-(benzenesulfonyl)-2-(6-morpholin-4-yl-3-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 621.72 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzenesulfonyl)-2-(6-morpholin-4-yl-3-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).