6-[4-[2-[[(2S)-3-[[3-(cyclobutylmethyl)-2-oxo-1H-benzimidazol-4-yl]oxy]-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxamide

C31H37N5O5 — CID 11548577

About 6-[4-[2-[[(2S)-3-[[3-(cyclobutylmethyl)-2-oxo-1H-benzimidazol-4-yl]oxy]-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxamide

6-[4-[2-[[(2S)-3-[[3-(cyclobutylmethyl)-2-oxo-1H-benzimidazol-4-yl]oxy]-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxamide (PubChem CID 11548577) has the molecular formula C31H37N5O5 and a molecular weight of 559.67 g/mol. Its IUPAC name is 6-[4-[2-[[(2S)-3-[[3-(cyclobutylmethyl)-2-oxo-1H-benzimidazol-4-yl]oxy]-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[2-[[(2S)-3-[[3-(cyclobutylmethyl)-2-oxo-1H-benzimidazol-4-yl]oxy]-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxamide
• PubChem CID: 11548577
• Molecular Formula: C31H37N5O5
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.28
• IUPAC Name: 6-[4-[2-[[(2S)-3-[[3-(cyclobutylmethyl)-2-oxo-1H-benzimidazol-4-yl]oxy]-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxamide
• SMILES: CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)NC[C@H](O)COc1cccc2[nH]c(=O)n(CC3CCC3)c12
• InChI: InChI=1S/C31H37N5O5/c1-31(2,15-20-9-12-24(13-10-20)41-27-14-11-22(16-33-27)29(32)38)34-17-23(37)19-40-26-8-4-7-25-28(26)36(30(39)35-25)18-21-5-3-6-21/h4,7-14,16,21,23,34,37H,3,5-6,15,17-19H2,1-2H3,(H2,32,38)(H,35,39)/t23-/m0/s1
• InChIKey: XEXJJFIJZOKXCV-QHCPKHFHSA-N
• XLogP: 3.77
• TPSA: 144.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[[(2S)-3-[[3-(cyclobutylmethyl)-2-oxo-1H-benzimidazol-4-yl]oxy]-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxamide?

The IUPAC name of 6-[4-[2-[[(2S)-3-[[3-(cyclobutylmethyl)-2-oxo-1H-benzimidazol-4-yl]oxy]-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxamide (CID 11548577) is 6-[4-[2-[[(2S)-3-[[3-(cyclobutylmethyl)-2-oxo-1H-benzimidazol-4-yl]oxy]-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxamide.

What is the SMILES notation for 6-[4-[2-[[(2S)-3-[[3-(cyclobutylmethyl)-2-oxo-1H-benzimidazol-4-yl]oxy]-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxamide?

The canonical SMILES for 6-[4-[2-[[(2S)-3-[[3-(cyclobutylmethyl)-2-oxo-1H-benzimidazol-4-yl]oxy]-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxamide is CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)NC[C@H](O)COc1cccc2[nH]c(=O)n(CC3CCC3)c12.

What is the InChIKey of 6-[4-[2-[[(2S)-3-[[3-(cyclobutylmethyl)-2-oxo-1H-benzimidazol-4-yl]oxy]-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxamide?

The InChIKey is XEXJJFIJZOKXCV-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H37N5O5/c1-31(2,15-20-9-12-24(13-10-20)41-27-14-11-22(16-33-27)29(32)38)34-17-23(37)19-40-26-8-4-7-25-28(26)36(30(39)35-25)18-21-5-3-6-21/h4,7-14,16,21,23,34,37H,3,5-6,15,17-19H2,1-2H3,(H2,32,38)(H,35,39)/t23-/m0/s1.

What are the key properties of 6-[4-[2-[[(2S)-3-[[3-(cyclobutylmethyl)-2-oxo-1H-benzimidazol-4-yl]oxy]-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxamide?

6-[4-[2-[[(2S)-3-[[3-(cyclobutylmethyl)-2-oxo-1H-benzimidazol-4-yl]oxy]-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxamide has a molecular weight of 559.67 g/mol, XLogP of 3.77, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-[[(2S)-3-[[3-(cyclobutylmethyl)-2-oxo-1H-benzimidazol-4-yl]oxy]-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxamide is sourced from PubChem (CID 11548577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).