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

C20H20F2N6O — CID 118962056

IUPAC2-[6-[cyclopropyl(methyl)amino]-3-pyridinyl]-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide
SMILESCN(c1ccc(CC(=O)Nc2cnn(Cc3ccc(F)c(F)c3)n2)cn1)C1CC1
InChIInChI=1S/C20H20F2N6O/c1-27(15-4-5-15)19-7-3-13(10-23-19)9-20(29)25-18-11-24-28(26-18)12-14-2-6-16(21)17(22)8-14/h2-3,6-8,10-11,15H,4-5,9,12H2,1H3,(H,25,26,29)
InChIKeyPGCSBGRRQXUFTN-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.78
Rot. Bonds7

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

2-[6-[cyclopropyl(methyl)amino]-3-pyridinyl]-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide (PubChem CID 118962056) has the molecular formula C20H20F2N6O and a molecular weight of 398.42 g/mol. Its IUPAC name is 2-[6-[cyclopropyl(methyl)amino]-3-pyridinyl]-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide.

Molecular Properties

Compound Name2-[6-[cyclopropyl(methyl)amino]-3-pyridinyl]-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide
PubChem CID118962056
Molecular FormulaC20H20F2N6O
Molecular Weight398.42 g/mol
Exact Mass398.17
IUPAC Name2-[6-[cyclopropyl(methyl)amino]-3-pyridinyl]-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide
SMILESCN(c1ccc(CC(=O)Nc2cnn(Cc3ccc(F)c(F)c3)n2)cn1)C1CC1
InChIInChI=1S/C20H20F2N6O/c1-27(15-4-5-15)19-7-3-13(10-23-19)9-20(29)25-18-11-24-28(26-18)12-14-2-6-16(21)17(22)8-14/h2-3,6-8,10-11,15H,4-5,9,12H2,1H3,(H,25,26,29)
InChIKeyPGCSBGRRQXUFTN-UHFFFAOYSA-N
XLogP2.78
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[cyclopropyl(methyl)amino]-3-pyridinyl]-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide?
The IUPAC name of 2-[6-[cyclopropyl(methyl)amino]-3-pyridinyl]-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide (CID 118962056) is 2-[6-[cyclopropyl(methyl)amino]-3-pyridinyl]-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide.
What is the SMILES notation for 2-[6-[cyclopropyl(methyl)amino]-3-pyridinyl]-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide?
The canonical SMILES for 2-[6-[cyclopropyl(methyl)amino]-3-pyridinyl]-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide is CN(c1ccc(CC(=O)Nc2cnn(Cc3ccc(F)c(F)c3)n2)cn1)C1CC1.
What is the InChIKey of 2-[6-[cyclopropyl(methyl)amino]-3-pyridinyl]-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide?
The InChIKey is PGCSBGRRQXUFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N6O/c1-27(15-4-5-15)19-7-3-13(10-23-19)9-20(29)25-18-11-24-28(26-18)12-14-2-6-16(21)17(22)8-14/h2-3,6-8,10-11,15H,4-5,9,12H2,1H3,(H,25,26,29).
What are the key properties of 2-[6-[cyclopropyl(methyl)amino]-3-pyridinyl]-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide?
2-[6-[cyclopropyl(methyl)amino]-3-pyridinyl]-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide has a molecular weight of 398.42 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[cyclopropyl(methyl)amino]-3-pyridinyl]-N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]acetamide is sourced from PubChem (CID 118962056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).