4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-N-(oxetan-3-yl)benzamide

C31H29N5O5 — CID 118551897

IUPAC4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-N-(oxetan-3-yl)benzamide
SMILESN#Cc1cc(-c2nccc3[nH]c(-c4ccc(C(=O)NC5COC5)cc4)cc23)ccc1OC1CCN(C(=O)CO)CC1
InChIInChI=1S/C31H29N5O5/c32-15-22-13-21(5-6-28(22)41-24-8-11-36(12-9-24)29(38)16-37)30-25-14-27(35-26(25)7-10-33-30)19-1-3-20(4-2-19)31(39)34-23-17-40-18-23/h1-7,10,13-14,23-24,35,37H,8-9,11-12,16-18H2,(H,34,39)
InChIKeyQLTZQTOXAAGGMD-UHFFFAOYSA-N
MW551.60 g/mol
LogP3.26
Rot. Bonds7

About 4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-N-(oxetan-3-yl)benzamide

4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-N-(oxetan-3-yl)benzamide (PubChem CID 118551897) has the molecular formula C31H29N5O5 and a molecular weight of 551.60 g/mol. Its IUPAC name is 4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-N-(oxetan-3-yl)benzamide.

Molecular Properties

Compound Name4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-N-(oxetan-3-yl)benzamide
PubChem CID118551897
Molecular FormulaC31H29N5O5
Molecular Weight551.60 g/mol
Exact Mass551.22
IUPAC Name4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-N-(oxetan-3-yl)benzamide
SMILESN#Cc1cc(-c2nccc3[nH]c(-c4ccc(C(=O)NC5COC5)cc4)cc23)ccc1OC1CCN(C(=O)CO)CC1
InChIInChI=1S/C31H29N5O5/c32-15-22-13-21(5-6-28(22)41-24-8-11-36(12-9-24)29(38)16-37)30-25-14-27(35-26(25)7-10-33-30)19-1-3-20(4-2-19)31(39)34-23-17-40-18-23/h1-7,10,13-14,23-24,35,37H,8-9,11-12,16-18H2,(H,34,39)
InChIKeyQLTZQTOXAAGGMD-UHFFFAOYSA-N
XLogP3.26
TPSA140.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.60
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-N-(oxetan-3-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-N-(oxetan-3-yl)benzamide?
The IUPAC name of 4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-N-(oxetan-3-yl)benzamide (CID 118551897) is 4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-N-(oxetan-3-yl)benzamide.
What is the SMILES notation for 4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-N-(oxetan-3-yl)benzamide?
The canonical SMILES for 4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-N-(oxetan-3-yl)benzamide is N#Cc1cc(-c2nccc3[nH]c(-c4ccc(C(=O)NC5COC5)cc4)cc23)ccc1OC1CCN(C(=O)CO)CC1.
What is the InChIKey of 4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-N-(oxetan-3-yl)benzamide?
The InChIKey is QLTZQTOXAAGGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O5/c32-15-22-13-21(5-6-28(22)41-24-8-11-36(12-9-24)29(38)16-37)30-25-14-27(35-26(25)7-10-33-30)19-1-3-20(4-2-19)31(39)34-23-17-40-18-23/h1-7,10,13-14,23-24,35,37H,8-9,11-12,16-18H2,(H,34,39).
What are the key properties of 4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-N-(oxetan-3-yl)benzamide?
4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-N-(oxetan-3-yl)benzamide has a molecular weight of 551.60 g/mol, XLogP of 3.26, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-N-(oxetan-3-yl)benzamide is sourced from PubChem (CID 118551897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).