5-[1-(benzenesulfonyl)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C38H37N5O5S — CID 118537740

IUPAC5-[1-(benzenesulfonyl)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCN(C5COC5)CC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1
InChIInChI=1S/C38H37N5O5S/c39-24-29-22-28(8-11-37(29)48-32-13-20-46-21-14-32)34-12-15-40-38-35(34)23-36(43(38)49(44,45)33-4-2-1-3-5-33)27-6-9-30(10-7-27)41-16-18-42(19-17-41)31-25-47-26-31/h1-12,15,22-23,31-32H,13-14,16-21,25-26H2
InChIKeyUFZFVTIPUGUWGD-UHFFFAOYSA-N
MW675.81 g/mol
LogP5.56
Rot. Bonds8

About 5-[1-(benzenesulfonyl)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[1-(benzenesulfonyl)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537740) has the molecular formula C38H37N5O5S and a molecular weight of 675.81 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[1-(benzenesulfonyl)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118537740
Molecular FormulaC38H37N5O5S
Molecular Weight675.81 g/mol
Exact Mass675.25
IUPAC Name5-[1-(benzenesulfonyl)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCN(C5COC5)CC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1
InChIInChI=1S/C38H37N5O5S/c39-24-29-22-28(8-11-37(29)48-32-13-20-46-21-14-32)34-12-15-40-38-35(34)23-36(43(38)49(44,45)33-4-2-1-3-5-33)27-6-9-30(10-7-27)41-16-18-42(19-17-41)31-25-47-26-31/h1-12,15,22-23,31-32H,13-14,16-21,25-26H2
InChIKeyUFZFVTIPUGUWGD-UHFFFAOYSA-N
XLogP5.56
TPSA109.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.81
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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 105
CID 118537692
US10072001, Example 12
CID 118537354
US10072001, Example 85
CID 118537376
US10072001, Example 235
CID 118537415
US10072001, Example 239
CID 118537419
US10072001, Example 48
CID 118537428
US10072001, Example 308
CID 118537429
US10072001, Example 139
CID 118537456

Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzenesulfonyl)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[1-(benzenesulfonyl)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537740) is 5-[1-(benzenesulfonyl)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[1-(benzenesulfonyl)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[1-(benzenesulfonyl)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCN(C5COC5)CC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1.
What is the InChIKey of 5-[1-(benzenesulfonyl)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is UFZFVTIPUGUWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37N5O5S/c39-24-29-22-28(8-11-37(29)48-32-13-20-46-21-14-32)34-12-15-40-38-35(34)23-36(43(38)49(44,45)33-4-2-1-3-5-33)27-6-9-30(10-7-27)41-16-18-42(19-17-41)31-25-47-26-31/h1-12,15,22-23,31-32H,13-14,16-21,25-26H2.
What are the key properties of 5-[1-(benzenesulfonyl)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[1-(benzenesulfonyl)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 675.81 g/mol, XLogP of 5.56, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzenesulfonyl)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).