N-[3-[4-(2-chlorophenyl)-5-(5-ethoxy-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide

C28H24ClN7O2 — CID 146282436

IUPACN-[3-[4-(2-chlorophenyl)-5-(5-ethoxy-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide
SMILESCCOc1ccc(-c2nnc([C@H]3C[C@@H](NC(=O)c4ccnc5cccnc45)C3)n2-c2ccccc2Cl)nc1
InChIInChI=1S/C28H24ClN7O2/c1-2-38-19-9-10-23(32-16-19)27-35-34-26(36(27)24-8-4-3-6-21(24)29)17-14-18(15-17)33-28(37)20-11-13-30-22-7-5-12-31-25(20)22/h3-13,16-18H,2,14-15H2,1H3,(H,33,37)/t17-,18+
InChIKeyYGQJTDMFOBJBPB-HDICACEKSA-N
MW526.00 g/mol
LogP5.00
Rot. Bonds7

About N-[3-[4-(2-chlorophenyl)-5-(5-ethoxy-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide

N-[3-[4-(2-chlorophenyl)-5-(5-ethoxy-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide (PubChem CID 146282436) has the molecular formula C28H24ClN7O2 and a molecular weight of 526.00 g/mol. Its IUPAC name is N-[3-[4-(2-chlorophenyl)-5-(5-ethoxy-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(2-chlorophenyl)-5-(5-ethoxy-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide
PubChem CID146282436
Molecular FormulaC28H24ClN7O2
Molecular Weight526.00 g/mol
Exact Mass525.17
IUPAC NameN-[3-[4-(2-chlorophenyl)-5-(5-ethoxy-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide
SMILESCCOc1ccc(-c2nnc([C@H]3C[C@@H](NC(=O)c4ccnc5cccnc45)C3)n2-c2ccccc2Cl)nc1
InChIInChI=1S/C28H24ClN7O2/c1-2-38-19-9-10-23(32-16-19)27-35-34-26(36(27)24-8-4-3-6-21(24)29)17-14-18(15-17)33-28(37)20-11-13-30-22-7-5-12-31-25(20)22/h3-13,16-18H,2,14-15H2,1H3,(H,33,37)/t17-,18+
InChIKeyYGQJTDMFOBJBPB-HDICACEKSA-N
XLogP5.00
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.00
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-chlorophenyl)-5-(5-ethoxy-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide?
The IUPAC name of N-[3-[4-(2-chlorophenyl)-5-(5-ethoxy-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide (CID 146282436) is N-[3-[4-(2-chlorophenyl)-5-(5-ethoxy-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide.
What is the SMILES notation for N-[3-[4-(2-chlorophenyl)-5-(5-ethoxy-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide?
The canonical SMILES for N-[3-[4-(2-chlorophenyl)-5-(5-ethoxy-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide is CCOc1ccc(-c2nnc([C@H]3C[C@@H](NC(=O)c4ccnc5cccnc45)C3)n2-c2ccccc2Cl)nc1.
What is the InChIKey of N-[3-[4-(2-chlorophenyl)-5-(5-ethoxy-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide?
The InChIKey is YGQJTDMFOBJBPB-HDICACEKSA-N. The full InChI is InChI=1S/C28H24ClN7O2/c1-2-38-19-9-10-23(32-16-19)27-35-34-26(36(27)24-8-4-3-6-21(24)29)17-14-18(15-17)33-28(37)20-11-13-30-22-7-5-12-31-25(20)22/h3-13,16-18H,2,14-15H2,1H3,(H,33,37)/t17-,18+.
What are the key properties of N-[3-[4-(2-chlorophenyl)-5-(5-ethoxy-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide?
N-[3-[4-(2-chlorophenyl)-5-(5-ethoxy-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide has a molecular weight of 526.00 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-chlorophenyl)-5-(5-ethoxy-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide is sourced from PubChem (CID 146282436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).