2-pyrrolidin-1-yl-N-[4-[4-[7-[1-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]triazol-4-yl]naphthalen-2-yl]triazol-1-yl]phenyl]acetamide

C38H38N10O2 — CID 70674278

IUPAC2-pyrrolidin-1-yl-N-[4-[4-[7-[1-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]triazol-4-yl]naphthalen-2-yl]triazol-1-yl]phenyl]acetamide
SMILESO=C(CN1CCCC1)Nc1ccc(-n2cc(-c3ccc4ccc(-c5cn(-c6ccc(NC(=O)CN7CCCC7)cc6)nn5)cc4c3)nn2)cc1
InChIInChI=1S/C38H38N10O2/c49-37(25-45-17-1-2-18-45)39-31-9-13-33(14-10-31)47-23-35(41-43-47)28-7-5-27-6-8-29(22-30(27)21-28)36-24-48(44-42-36)34-15-11-32(12-16-34)40-38(50)26-46-19-3-4-20-46/h5-16,21-24H,1-4,17-20,25-26H2,(H,39,49)(H,40,50)
InChIKeyYEWJKHPMDVIGCJ-UHFFFAOYSA-N
MW666.79 g/mol
LogP5.40
Rot. Bonds10

About 2-pyrrolidin-1-yl-N-[4-[4-[7-[1-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]triazol-4-yl]naphthalen-2-yl]triazol-1-yl]phenyl]acetamide

2-pyrrolidin-1-yl-N-[4-[4-[7-[1-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]triazol-4-yl]naphthalen-2-yl]triazol-1-yl]phenyl]acetamide (PubChem CID 70674278) has the molecular formula C38H38N10O2 and a molecular weight of 666.79 g/mol. Its IUPAC name is 2-pyrrolidin-1-yl-N-[4-[4-[7-[1-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]triazol-4-yl]naphthalen-2-yl]triazol-1-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-pyrrolidin-1-yl-N-[4-[4-[7-[1-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]triazol-4-yl]naphthalen-2-yl]triazol-1-yl]phenyl]acetamide
PubChem CID70674278
Molecular FormulaC38H38N10O2
Molecular Weight666.79 g/mol
Exact Mass666.32
IUPAC Name2-pyrrolidin-1-yl-N-[4-[4-[7-[1-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]triazol-4-yl]naphthalen-2-yl]triazol-1-yl]phenyl]acetamide
SMILESO=C(CN1CCCC1)Nc1ccc(-n2cc(-c3ccc4ccc(-c5cn(-c6ccc(NC(=O)CN7CCCC7)cc6)nn5)cc4c3)nn2)cc1
InChIInChI=1S/C38H38N10O2/c49-37(25-45-17-1-2-18-45)39-31-9-13-33(14-10-31)47-23-35(41-43-47)28-7-5-27-6-8-29(22-30(27)21-28)36-24-48(44-42-36)34-15-11-32(12-16-34)40-38(50)26-46-19-3-4-20-46/h5-16,21-24H,1-4,17-20,25-26H2,(H,39,49)(H,40,50)
InChIKeyYEWJKHPMDVIGCJ-UHFFFAOYSA-N
XLogP5.40
TPSA126.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.79
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-yl-N-[4-[4-[7-[1-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]triazol-4-yl]naphthalen-2-yl]triazol-1-yl]phenyl]acetamide?
The IUPAC name of 2-pyrrolidin-1-yl-N-[4-[4-[7-[1-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]triazol-4-yl]naphthalen-2-yl]triazol-1-yl]phenyl]acetamide (CID 70674278) is 2-pyrrolidin-1-yl-N-[4-[4-[7-[1-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]triazol-4-yl]naphthalen-2-yl]triazol-1-yl]phenyl]acetamide.
What is the SMILES notation for 2-pyrrolidin-1-yl-N-[4-[4-[7-[1-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]triazol-4-yl]naphthalen-2-yl]triazol-1-yl]phenyl]acetamide?
The canonical SMILES for 2-pyrrolidin-1-yl-N-[4-[4-[7-[1-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]triazol-4-yl]naphthalen-2-yl]triazol-1-yl]phenyl]acetamide is O=C(CN1CCCC1)Nc1ccc(-n2cc(-c3ccc4ccc(-c5cn(-c6ccc(NC(=O)CN7CCCC7)cc6)nn5)cc4c3)nn2)cc1.
What is the InChIKey of 2-pyrrolidin-1-yl-N-[4-[4-[7-[1-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]triazol-4-yl]naphthalen-2-yl]triazol-1-yl]phenyl]acetamide?
The InChIKey is YEWJKHPMDVIGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N10O2/c49-37(25-45-17-1-2-18-45)39-31-9-13-33(14-10-31)47-23-35(41-43-47)28-7-5-27-6-8-29(22-30(27)21-28)36-24-48(44-42-36)34-15-11-32(12-16-34)40-38(50)26-46-19-3-4-20-46/h5-16,21-24H,1-4,17-20,25-26H2,(H,39,49)(H,40,50).
What are the key properties of 2-pyrrolidin-1-yl-N-[4-[4-[7-[1-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]triazol-4-yl]naphthalen-2-yl]triazol-1-yl]phenyl]acetamide?
2-pyrrolidin-1-yl-N-[4-[4-[7-[1-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]triazol-4-yl]naphthalen-2-yl]triazol-1-yl]phenyl]acetamide has a molecular weight of 666.79 g/mol, XLogP of 5.40, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-yl-N-[4-[4-[7-[1-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]triazol-4-yl]naphthalen-2-yl]triazol-1-yl]phenyl]acetamide is sourced from PubChem (CID 70674278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).