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

C21H23FN6O2 — CID 118962136

IUPACN-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide
SMILESCOc1cc(Cn2ncc(NC(=O)Cc3ccc(N4CCCC4)nc3)n2)ccc1F
InChIInChI=1S/C21H23FN6O2/c1-30-18-10-16(4-6-17(18)22)14-28-24-13-19(26-28)25-21(29)11-15-5-7-20(23-12-15)27-8-2-3-9-27/h4-7,10,12-13H,2-3,8-9,11,14H2,1H3,(H,25,26,29)
InChIKeyRWSPODXKPXHPID-UHFFFAOYSA-N
MW410.45 g/mol
LogP2.65
Rot. Bonds7

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

N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide (PubChem CID 118962136) has the molecular formula C21H23FN6O2 and a molecular weight of 410.45 g/mol. Its IUPAC name is N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide.

Molecular Properties

Compound NameN-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide
PubChem CID118962136
Molecular FormulaC21H23FN6O2
Molecular Weight410.45 g/mol
Exact Mass410.19
IUPAC NameN-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide
SMILESCOc1cc(Cn2ncc(NC(=O)Cc3ccc(N4CCCC4)nc3)n2)ccc1F
InChIInChI=1S/C21H23FN6O2/c1-30-18-10-16(4-6-17(18)22)14-28-24-13-19(26-28)25-21(29)11-15-5-7-20(23-12-15)27-8-2-3-9-27/h4-7,10,12-13H,2-3,8-9,11,14H2,1H3,(H,25,26,29)
InChIKeyRWSPODXKPXHPID-UHFFFAOYSA-N
XLogP2.65
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide?
The IUPAC name of N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide (CID 118962136) is N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide.
What is the SMILES notation for N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide?
The canonical SMILES for N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide is COc1cc(Cn2ncc(NC(=O)Cc3ccc(N4CCCC4)nc3)n2)ccc1F.
What is the InChIKey of N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide?
The InChIKey is RWSPODXKPXHPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O2/c1-30-18-10-16(4-6-17(18)22)14-28-24-13-19(26-28)25-21(29)11-15-5-7-20(23-12-15)27-8-2-3-9-27/h4-7,10,12-13H,2-3,8-9,11,14H2,1H3,(H,25,26,29).
What are the key properties of N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide?
N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide has a molecular weight of 410.45 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide is sourced from PubChem (CID 118962136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).