3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]methyl]-2-methylphenyl]-N-ethyl-2-methylbenzamide

C36H37ClN4O4 — CID 129049805

About 3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]methyl]-2-methylphenyl]-N-ethyl-2-methylbenzamide

3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]methyl]-2-methylphenyl]-N-ethyl-2-methylbenzamide (PubChem CID 129049805) has the molecular formula C36H37ClN4O4 and a molecular weight of 625.17 g/mol. Its IUPAC name is 3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]methyl]-2-methylphenyl]-N-ethyl-2-methylbenzamide.

Molecular Properties

• Compound Name: 3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]methyl]-2-methylphenyl]-N-ethyl-2-methylbenzamide
• PubChem CID: 129049805
• Molecular Formula: C36H37ClN4O4
• Molecular Weight: 625.17 g/mol
• Exact Mass: 624.25
• IUPAC Name: 3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]methyl]-2-methylphenyl]-N-ethyl-2-methylbenzamide
• SMILES: CCNC(=O)c1cccc(-c2cccc(COc3cc(OCc4cncc(C#N)c4)c(CN4CCC(O)C4)cc3Cl)c2C)c1C
• InChI: InChI=1S/C36H37ClN4O4/c1-4-40-36(43)32-10-6-9-31(24(32)3)30-8-5-7-27(23(30)2)22-45-35-15-34(44-21-26-13-25(16-38)17-39-18-26)28(14-33(35)37)19-41-12-11-29(42)20-41/h5-10,13-15,17-18,29,42H,4,11-12,19-22H2,1-3H3,(H,40,43)
• InChIKey: QIKDXAIIKYUYOS-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 107.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.17
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]methyl]-2-methylphenyl]-N-ethyl-2-methylbenzamide?

The IUPAC name of 3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]methyl]-2-methylphenyl]-N-ethyl-2-methylbenzamide (CID 129049805) is 3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]methyl]-2-methylphenyl]-N-ethyl-2-methylbenzamide.

What is the SMILES notation for 3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]methyl]-2-methylphenyl]-N-ethyl-2-methylbenzamide?

The canonical SMILES for 3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]methyl]-2-methylphenyl]-N-ethyl-2-methylbenzamide is CCNC(=O)c1cccc(-c2cccc(COc3cc(OCc4cncc(C#N)c4)c(CN4CCC(O)C4)cc3Cl)c2C)c1C.

What is the InChIKey of 3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]methyl]-2-methylphenyl]-N-ethyl-2-methylbenzamide?

The InChIKey is QIKDXAIIKYUYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37ClN4O4/c1-4-40-36(43)32-10-6-9-31(24(32)3)30-8-5-7-27(23(30)2)22-45-35-15-34(44-21-26-13-25(16-38)17-39-18-26)28(14-33(35)37)19-41-12-11-29(42)20-41/h5-10,13-15,17-18,29,42H,4,11-12,19-22H2,1-3H3,(H,40,43).

What are the key properties of 3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]methyl]-2-methylphenyl]-N-ethyl-2-methylbenzamide?

3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]methyl]-2-methylphenyl]-N-ethyl-2-methylbenzamide has a molecular weight of 625.17 g/mol, XLogP of 6.36, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]methyl]-2-methylphenyl]-N-ethyl-2-methylbenzamide is sourced from PubChem (CID 129049805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).