6-amino-5-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-N-[3-(dimethylamino)propyl]-N-methylpyridine-3-carboxamide

C20H23F2N7O — CID 70798073

IUPAC6-amino-5-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-N-[3-(dimethylamino)propyl]-N-methylpyridine-3-carboxamide
SMILESCN(C)CCCN(C)C(=O)c1cnc(N)c(-c2nncn2-c2cccc(F)c2F)c1
InChIInChI=1S/C20H23F2N7O/c1-27(2)8-5-9-28(3)20(30)13-10-14(18(23)24-11-13)19-26-25-12-29(19)16-7-4-6-15(21)17(16)22/h4,6-7,10-12H,5,8-9H2,1-3H3,(H2,23,24)
InChIKeyAKWHTVJOIVXKRO-UHFFFAOYSA-N
MW415.45 g/mol
LogP2.21
Rot. Bonds7

About 6-amino-5-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-N-[3-(dimethylamino)propyl]-N-methylpyridine-3-carboxamide

6-amino-5-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-N-[3-(dimethylamino)propyl]-N-methylpyridine-3-carboxamide (PubChem CID 70798073) has the molecular formula C20H23F2N7O and a molecular weight of 415.45 g/mol. Its IUPAC name is 6-amino-5-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-N-[3-(dimethylamino)propyl]-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-amino-5-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-N-[3-(dimethylamino)propyl]-N-methylpyridine-3-carboxamide
PubChem CID70798073
Molecular FormulaC20H23F2N7O
Molecular Weight415.45 g/mol
Exact Mass415.19
IUPAC Name6-amino-5-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-N-[3-(dimethylamino)propyl]-N-methylpyridine-3-carboxamide
SMILESCN(C)CCCN(C)C(=O)c1cnc(N)c(-c2nncn2-c2cccc(F)c2F)c1
InChIInChI=1S/C20H23F2N7O/c1-27(2)8-5-9-28(3)20(30)13-10-14(18(23)24-11-13)19-26-25-12-29(19)16-7-4-6-15(21)17(16)22/h4,6-7,10-12H,5,8-9H2,1-3H3,(H2,23,24)
InChIKeyAKWHTVJOIVXKRO-UHFFFAOYSA-N
XLogP2.21
TPSA93.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-N-[3-(dimethylamino)propyl]-N-methylpyridine-3-carboxamide?
The IUPAC name of 6-amino-5-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-N-[3-(dimethylamino)propyl]-N-methylpyridine-3-carboxamide (CID 70798073) is 6-amino-5-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-N-[3-(dimethylamino)propyl]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 6-amino-5-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-N-[3-(dimethylamino)propyl]-N-methylpyridine-3-carboxamide?
The canonical SMILES for 6-amino-5-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-N-[3-(dimethylamino)propyl]-N-methylpyridine-3-carboxamide is CN(C)CCCN(C)C(=O)c1cnc(N)c(-c2nncn2-c2cccc(F)c2F)c1.
What is the InChIKey of 6-amino-5-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-N-[3-(dimethylamino)propyl]-N-methylpyridine-3-carboxamide?
The InChIKey is AKWHTVJOIVXKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N7O/c1-27(2)8-5-9-28(3)20(30)13-10-14(18(23)24-11-13)19-26-25-12-29(19)16-7-4-6-15(21)17(16)22/h4,6-7,10-12H,5,8-9H2,1-3H3,(H2,23,24).
What are the key properties of 6-amino-5-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-N-[3-(dimethylamino)propyl]-N-methylpyridine-3-carboxamide?
6-amino-5-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-N-[3-(dimethylamino)propyl]-N-methylpyridine-3-carboxamide has a molecular weight of 415.45 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-N-[3-(dimethylamino)propyl]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 70798073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).