5-[[4-chloro-2-(1,3-dioxolan-2-yl)-5-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]indazol-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile

C38H38ClN5O5 — CID 164820692

About 5-[[4-chloro-2-(1,3-dioxolan-2-yl)-5-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]indazol-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-2-(1,3-dioxolan-2-yl)-5-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]indazol-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 164820692) has the molecular formula C38H38ClN5O5 and a molecular weight of 680.21 g/mol. Its IUPAC name is 5-[[4-chloro-2-(1,3-dioxolan-2-yl)-5-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]indazol-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-2-(1,3-dioxolan-2-yl)-5-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]indazol-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 164820692
• Molecular Formula: C38H38ClN5O5
• Molecular Weight: 680.21 g/mol
• Exact Mass: 679.26
• IUPAC Name: 5-[[4-chloro-2-(1,3-dioxolan-2-yl)-5-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]indazol-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: Cc1c(OCCCN2CC[C@@H](O)C2)cccc1-c1cccc2c1cnn2Cc1cc(OCc2cncc(C#N)c2)c(C2OCCO2)cc1Cl
• InChI: InChI=1S/C38H38ClN5O5/c1-25-30(5-3-8-36(25)46-12-4-10-43-11-9-29(45)23-43)31-6-2-7-35-33(31)21-42-44(35)22-28-16-37(32(17-34(28)39)38-47-13-14-48-38)49-24-27-15-26(18-40)19-41-20-27/h2-3,5-8,15-17,19-21,29,38,45H,4,9-14,22-24H2,1H3/t29-/m1/s1
• InChIKey: ZUZBEQAADLEVFS-GDLZYMKVSA-N
• XLogP: 6.44
• TPSA: 114.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.21
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-2-(1,3-dioxolan-2-yl)-5-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]indazol-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-2-(1,3-dioxolan-2-yl)-5-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]indazol-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 164820692) is 5-[[4-chloro-2-(1,3-dioxolan-2-yl)-5-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]indazol-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[4-chloro-2-(1,3-dioxolan-2-yl)-5-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]indazol-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[4-chloro-2-(1,3-dioxolan-2-yl)-5-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]indazol-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile is Cc1c(OCCCN2CC[C@@H](O)C2)cccc1-c1cccc2c1cnn2Cc1cc(OCc2cncc(C#N)c2)c(C2OCCO2)cc1Cl.

What is the InChIKey of 5-[[4-chloro-2-(1,3-dioxolan-2-yl)-5-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]indazol-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is ZUZBEQAADLEVFS-GDLZYMKVSA-N. The full InChI is InChI=1S/C38H38ClN5O5/c1-25-30(5-3-8-36(25)46-12-4-10-43-11-9-29(45)23-43)31-6-2-7-35-33(31)21-42-44(35)22-28-16-37(32(17-34(28)39)38-47-13-14-48-38)49-24-27-15-26(18-40)19-41-20-27/h2-3,5-8,15-17,19-21,29,38,45H,4,9-14,22-24H2,1H3/t29-/m1/s1.

What are the key properties of 5-[[4-chloro-2-(1,3-dioxolan-2-yl)-5-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]indazol-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

5-[[4-chloro-2-(1,3-dioxolan-2-yl)-5-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]indazol-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 680.21 g/mol, XLogP of 6.44, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-2-(1,3-dioxolan-2-yl)-5-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]indazol-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 164820692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).