2-[6-[cyclopropylmethyl(methyl)amino]-3-pyridinyl]-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide

C21H22F2N6O — CID 118962139

IUPAC2-[6-[cyclopropylmethyl(methyl)amino]-3-pyridinyl]-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide
SMILESCN(CC1CC1)c1ccc(CC(=O)Nc2cnn(Cc3ccc(F)c(F)c3)n2)cn1
InChIInChI=1S/C21H22F2N6O/c1-28(12-14-2-3-14)20-7-5-15(10-24-20)9-21(30)26-19-11-25-29(27-19)13-16-4-6-17(22)18(23)8-16/h4-8,10-11,14H,2-3,9,12-13H2,1H3,(H,26,27,30)
InChIKeyYPFQGYZEDITDOK-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.03
Rot. Bonds8

About 2-[6-[cyclopropylmethyl(methyl)amino]-3-pyridinyl]-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide

2-[6-[cyclopropylmethyl(methyl)amino]-3-pyridinyl]-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide (PubChem CID 118962139) has the molecular formula C21H22F2N6O and a molecular weight of 412.44 g/mol. Its IUPAC name is 2-[6-[cyclopropylmethyl(methyl)amino]-3-pyridinyl]-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide.

Molecular Properties

Compound Name2-[6-[cyclopropylmethyl(methyl)amino]-3-pyridinyl]-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide
PubChem CID118962139
Molecular FormulaC21H22F2N6O
Molecular Weight412.44 g/mol
Exact Mass412.18
IUPAC Name2-[6-[cyclopropylmethyl(methyl)amino]-3-pyridinyl]-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide
SMILESCN(CC1CC1)c1ccc(CC(=O)Nc2cnn(Cc3ccc(F)c(F)c3)n2)cn1
InChIInChI=1S/C21H22F2N6O/c1-28(12-14-2-3-14)20-7-5-15(10-24-20)9-21(30)26-19-11-25-29(27-19)13-16-4-6-17(22)18(23)8-16/h4-8,10-11,14H,2-3,9,12-13H2,1H3,(H,26,27,30)
InChIKeyYPFQGYZEDITDOK-UHFFFAOYSA-N
XLogP3.03
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[cyclopropylmethyl(methyl)amino]-3-pyridinyl]-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide?
The IUPAC name of 2-[6-[cyclopropylmethyl(methyl)amino]-3-pyridinyl]-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide (CID 118962139) is 2-[6-[cyclopropylmethyl(methyl)amino]-3-pyridinyl]-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide.
What is the SMILES notation for 2-[6-[cyclopropylmethyl(methyl)amino]-3-pyridinyl]-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide?
The canonical SMILES for 2-[6-[cyclopropylmethyl(methyl)amino]-3-pyridinyl]-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide is CN(CC1CC1)c1ccc(CC(=O)Nc2cnn(Cc3ccc(F)c(F)c3)n2)cn1.
What is the InChIKey of 2-[6-[cyclopropylmethyl(methyl)amino]-3-pyridinyl]-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide?
The InChIKey is YPFQGYZEDITDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N6O/c1-28(12-14-2-3-14)20-7-5-15(10-24-20)9-21(30)26-19-11-25-29(27-19)13-16-4-6-17(22)18(23)8-16/h4-8,10-11,14H,2-3,9,12-13H2,1H3,(H,26,27,30).
What are the key properties of 2-[6-[cyclopropylmethyl(methyl)amino]-3-pyridinyl]-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide?
2-[6-[cyclopropylmethyl(methyl)amino]-3-pyridinyl]-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide has a molecular weight of 412.44 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[cyclopropylmethyl(methyl)amino]-3-pyridinyl]-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide is sourced from PubChem (CID 118962139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).