N-[2-[(3,4-difluoro-5-methoxyphenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide

C21H22F2N6O2 — CID 118961974

IUPACN-[2-[(3,4-difluoro-5-methoxyphenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide
SMILESCOc1cc(Cn2ncc(NC(=O)Cc3ccc(N4CCCC4)nc3)n2)cc(F)c1F
InChIInChI=1S/C21H22F2N6O2/c1-31-17-9-15(8-16(22)21(17)23)13-29-25-12-18(27-29)26-20(30)10-14-4-5-19(24-11-14)28-6-2-3-7-28/h4-5,8-9,11-12H,2-3,6-7,10,13H2,1H3,(H,26,27,30)
InChIKeyAOFCTWDCOAEYNN-UHFFFAOYSA-N
MW428.44 g/mol
LogP2.79
Rot. Bonds7

About N-[2-[(3,4-difluoro-5-methoxyphenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide

N-[2-[(3,4-difluoro-5-methoxyphenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide (PubChem CID 118961974) has the molecular formula C21H22F2N6O2 and a molecular weight of 428.44 g/mol. Its IUPAC name is N-[2-[(3,4-difluoro-5-methoxyphenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide.

Molecular Properties

Compound NameN-[2-[(3,4-difluoro-5-methoxyphenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide
PubChem CID118961974
Molecular FormulaC21H22F2N6O2
Molecular Weight428.44 g/mol
Exact Mass428.18
IUPAC NameN-[2-[(3,4-difluoro-5-methoxyphenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide
SMILESCOc1cc(Cn2ncc(NC(=O)Cc3ccc(N4CCCC4)nc3)n2)cc(F)c1F
InChIInChI=1S/C21H22F2N6O2/c1-31-17-9-15(8-16(22)21(17)23)13-29-25-12-18(27-29)26-20(30)10-14-4-5-19(24-11-14)28-6-2-3-7-28/h4-5,8-9,11-12H,2-3,6-7,10,13H2,1H3,(H,26,27,30)
InChIKeyAOFCTWDCOAEYNN-UHFFFAOYSA-N
XLogP2.79
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-[(3,4-difluoro-5-methoxyphenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,4-difluoro-5-methoxyphenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide?
The IUPAC name of N-[2-[(3,4-difluoro-5-methoxyphenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide (CID 118961974) is N-[2-[(3,4-difluoro-5-methoxyphenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide.
What is the SMILES notation for N-[2-[(3,4-difluoro-5-methoxyphenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide?
The canonical SMILES for N-[2-[(3,4-difluoro-5-methoxyphenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide is COc1cc(Cn2ncc(NC(=O)Cc3ccc(N4CCCC4)nc3)n2)cc(F)c1F.
What is the InChIKey of N-[2-[(3,4-difluoro-5-methoxyphenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide?
The InChIKey is AOFCTWDCOAEYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N6O2/c1-31-17-9-15(8-16(22)21(17)23)13-29-25-12-18(27-29)26-20(30)10-14-4-5-19(24-11-14)28-6-2-3-7-28/h4-5,8-9,11-12H,2-3,6-7,10,13H2,1H3,(H,26,27,30).
What are the key properties of N-[2-[(3,4-difluoro-5-methoxyphenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide?
N-[2-[(3,4-difluoro-5-methoxyphenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide has a molecular weight of 428.44 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,4-difluoro-5-methoxyphenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide is sourced from PubChem (CID 118961974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).