N-[4-[1-[2-[cyclopentyl-(2-naphthalen-1-ylacetyl)amino]ethyl]-5-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide

C34H34N6O2 — CID 67522102

IUPACN-[4-[1-[2-[cyclopentyl-(2-naphthalen-1-ylacetyl)amino]ethyl]-5-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide
SMILESCc1nc(-c2ccnc(NC(=O)c3ccccc3)c2)nn1CCN(C(=O)Cc1cccc2ccccc12)C1CCCC1
InChIInChI=1S/C34H34N6O2/c1-24-36-33(28-18-19-35-31(22-28)37-34(42)26-11-3-2-4-12-26)38-40(24)21-20-39(29-15-6-7-16-29)32(41)23-27-14-9-13-25-10-5-8-17-30(25)27/h2-5,8-14,17-19,22,29H,6-7,15-16,20-21,23H2,1H3,(H,35,37,42)
InChIKeyKKGNTQHGOJWKEC-UHFFFAOYSA-N
MW558.69 g/mol
LogP6.07
Rot. Bonds9

About N-[4-[1-[2-[cyclopentyl-(2-naphthalen-1-ylacetyl)amino]ethyl]-5-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide

N-[4-[1-[2-[cyclopentyl-(2-naphthalen-1-ylacetyl)amino]ethyl]-5-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide (PubChem CID 67522102) has the molecular formula C34H34N6O2 and a molecular weight of 558.69 g/mol. Its IUPAC name is N-[4-[1-[2-[cyclopentyl-(2-naphthalen-1-ylacetyl)amino]ethyl]-5-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[4-[1-[2-[cyclopentyl-(2-naphthalen-1-ylacetyl)amino]ethyl]-5-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide
PubChem CID67522102
Molecular FormulaC34H34N6O2
Molecular Weight558.69 g/mol
Exact Mass558.27
IUPAC NameN-[4-[1-[2-[cyclopentyl-(2-naphthalen-1-ylacetyl)amino]ethyl]-5-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide
SMILESCc1nc(-c2ccnc(NC(=O)c3ccccc3)c2)nn1CCN(C(=O)Cc1cccc2ccccc12)C1CCCC1
InChIInChI=1S/C34H34N6O2/c1-24-36-33(28-18-19-35-31(22-28)37-34(42)26-11-3-2-4-12-26)38-40(24)21-20-39(29-15-6-7-16-29)32(41)23-27-14-9-13-25-10-5-8-17-30(25)27/h2-5,8-14,17-19,22,29H,6-7,15-16,20-21,23H2,1H3,(H,35,37,42)
InChIKeyKKGNTQHGOJWKEC-UHFFFAOYSA-N
XLogP6.07
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.69
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[2-[cyclopentyl-(2-naphthalen-1-ylacetyl)amino]ethyl]-5-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide?
The IUPAC name of N-[4-[1-[2-[cyclopentyl-(2-naphthalen-1-ylacetyl)amino]ethyl]-5-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide (CID 67522102) is N-[4-[1-[2-[cyclopentyl-(2-naphthalen-1-ylacetyl)amino]ethyl]-5-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide.
What is the SMILES notation for N-[4-[1-[2-[cyclopentyl-(2-naphthalen-1-ylacetyl)amino]ethyl]-5-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide?
The canonical SMILES for N-[4-[1-[2-[cyclopentyl-(2-naphthalen-1-ylacetyl)amino]ethyl]-5-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide is Cc1nc(-c2ccnc(NC(=O)c3ccccc3)c2)nn1CCN(C(=O)Cc1cccc2ccccc12)C1CCCC1.
What is the InChIKey of N-[4-[1-[2-[cyclopentyl-(2-naphthalen-1-ylacetyl)amino]ethyl]-5-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide?
The InChIKey is KKGNTQHGOJWKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N6O2/c1-24-36-33(28-18-19-35-31(22-28)37-34(42)26-11-3-2-4-12-26)38-40(24)21-20-39(29-15-6-7-16-29)32(41)23-27-14-9-13-25-10-5-8-17-30(25)27/h2-5,8-14,17-19,22,29H,6-7,15-16,20-21,23H2,1H3,(H,35,37,42).
What are the key properties of N-[4-[1-[2-[cyclopentyl-(2-naphthalen-1-ylacetyl)amino]ethyl]-5-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide?
N-[4-[1-[2-[cyclopentyl-(2-naphthalen-1-ylacetyl)amino]ethyl]-5-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide has a molecular weight of 558.69 g/mol, XLogP of 6.07, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[2-[cyclopentyl-(2-naphthalen-1-ylacetyl)amino]ethyl]-5-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide is sourced from PubChem (CID 67522102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).