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;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile

C63H60N10O9 — CID 158789563

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;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile

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;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile (PubChem CID 158789563) has the molecular formula C63H60N10O9 and a molecular weight of 1101.23 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;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 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;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
• PubChem CID: 158789563
• Molecular Formula: C63H60N10O9
• Molecular Weight: 1101.23 g/mol
• Exact Mass: 1100.45
• IUPAC Name: 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;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
• SMILES: N#Cc1cc(-c2nccc3[nH]c(-c4ccc(C(=O)N5CCCC5)cc4)cc23)ccc1OC1CCN(C(=O)CO)CC1.N#Cc1cc(-c2nccc3[nH]c(-c4ccc(C(=O)NC5COC5)cc4)cc23)ccc1OC1CCN(C(=O)CO)CC1
• InChI: InChI=1S/C32H31N5O4.C31H29N5O5/c33-19-24-17-23(7-8-29(24)41-25-10-15-36(16-11-25)30(39)20-38)31-26-18-28(35-27(26)9-12-34-31)21-3-5-22(6-4-21)32(40)37-13-1-2-14-37;32-15-22-13-21(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/h3-9,12,17-18,25,35,38H,1-2,10-11,13-16,20H2;1-7,10,13-14,23-24,35,37H,8-9,11-12,16-18H2,(H,34,39)
• InChIKey: ISCHZCDEJACSHL-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 263.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1101.23
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?

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;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile (CID 158789563) 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;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile.

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;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?

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;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile is N#Cc1cc(-c2nccc3[nH]c(-c4ccc(C(=O)N5CCCC5)cc4)cc23)ccc1OC1CCN(C(=O)CO)CC1.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;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?

The InChIKey is ISCHZCDEJACSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O4.C31H29N5O5/c33-19-24-17-23(7-8-29(24)41-25-10-15-36(16-11-25)30(39)20-38)31-26-18-28(35-27(26)9-12-34-31)21-3-5-22(6-4-21)32(40)37-13-1-2-14-37;32-15-22-13-21(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/h3-9,12,17-18,25,35,38H,1-2,10-11,13-16,20H2;1-7,10,13-14,23-24,35,37H,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;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?

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;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile has a molecular weight of 1101.23 g/mol, XLogP of 7.63, 13 rotatable bonds, 5 hydrogen bond donors, and 13 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;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 158789563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).