cis-(1R,2R)-N-[4-(6-butanoyl-4-methyl-3-pyridinyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]-2-fluorocyclopropane-1-carboxamide

C23H21FN6O2 — CID 175997937

IUPACcis-(1R,2R)-N-[4-(6-butanoyl-4-methyl-3-pyridinyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCCCC(=O)c1cc(C)c(-c2cc3cnc(NC(=O)[C@H]4C[C@H]4F)cc3n3ncnc23)cn1
InChIInChI=1S/C23H21FN6O2/c1-3-4-20(31)18-5-12(2)16(10-25-18)14-6-13-9-26-21(29-23(32)15-7-17(15)24)8-19(13)30-22(14)27-11-28-30/h5-6,8-11,15,17H,3-4,7H2,1-2H3,(H,26,29,32)/t15-,17+/m0/s1
InChIKeyLMBIQGYYRGXGIG-DOTOQJQBSA-N
MW432.46 g/mol
LogP3.93
Rot. Bonds6

About cis-(1R,2R)-N-[4-(6-butanoyl-4-methyl-3-pyridinyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]-2-fluorocyclopropane-1-carboxamide

cis-(1R,2R)-N-[4-(6-butanoyl-4-methyl-3-pyridinyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 175997937) has the molecular formula C23H21FN6O2 and a molecular weight of 432.46 g/mol. Its IUPAC name is cis-(1R,2R)-N-[4-(6-butanoyl-4-methyl-3-pyridinyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-N-[4-(6-butanoyl-4-methyl-3-pyridinyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID175997937
Molecular FormulaC23H21FN6O2
Molecular Weight432.46 g/mol
Exact Mass432.17
IUPAC Namecis-(1R,2R)-N-[4-(6-butanoyl-4-methyl-3-pyridinyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCCCC(=O)c1cc(C)c(-c2cc3cnc(NC(=O)[C@H]4C[C@H]4F)cc3n3ncnc23)cn1
InChIInChI=1S/C23H21FN6O2/c1-3-4-20(31)18-5-12(2)16(10-25-18)14-6-13-9-26-21(29-23(32)15-7-17(15)24)8-19(13)30-22(14)27-11-28-30/h5-6,8-11,15,17H,3-4,7H2,1-2H3,(H,26,29,32)/t15-,17+/m0/s1
InChIKeyLMBIQGYYRGXGIG-DOTOQJQBSA-N
XLogP3.93
TPSA102.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze cis-(1R,2R)-N-[4-(6-butanoyl-4-methyl-3-pyridinyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]-2-fluorocyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-N-[4-(6-butanoyl-4-methyl-3-pyridinyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-N-[4-(6-butanoyl-4-methyl-3-pyridinyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]-2-fluorocyclopropane-1-carboxamide (CID 175997937) is cis-(1R,2R)-N-[4-(6-butanoyl-4-methyl-3-pyridinyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-N-[4-(6-butanoyl-4-methyl-3-pyridinyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-N-[4-(6-butanoyl-4-methyl-3-pyridinyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]-2-fluorocyclopropane-1-carboxamide is CCCC(=O)c1cc(C)c(-c2cc3cnc(NC(=O)[C@H]4C[C@H]4F)cc3n3ncnc23)cn1.
What is the InChIKey of cis-(1R,2R)-N-[4-(6-butanoyl-4-methyl-3-pyridinyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is LMBIQGYYRGXGIG-DOTOQJQBSA-N. The full InChI is InChI=1S/C23H21FN6O2/c1-3-4-20(31)18-5-12(2)16(10-25-18)14-6-13-9-26-21(29-23(32)15-7-17(15)24)8-19(13)30-22(14)27-11-28-30/h5-6,8-11,15,17H,3-4,7H2,1-2H3,(H,26,29,32)/t15-,17+/m0/s1.
What are the key properties of cis-(1R,2R)-N-[4-(6-butanoyl-4-methyl-3-pyridinyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]-2-fluorocyclopropane-1-carboxamide?
cis-(1R,2R)-N-[4-(6-butanoyl-4-methyl-3-pyridinyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 432.46 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-N-[4-(6-butanoyl-4-methyl-3-pyridinyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 175997937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).