2-amino-2-methyl-N-[(1S)-1-[5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]propanamide

C21H24F3N5O2 — CID 10455630

IUPAC2-amino-2-methyl-N-[(1S)-1-[5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]propanamide
SMILESCc1cc(C(F)(F)F)cc2nnc([C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)n12
InChIInChI=1S/C21H24F3N5O2/c1-13-9-15(21(22,23)24)10-17-27-28-18(29(13)17)16(26-19(30)20(2,3)25)12-31-11-14-7-5-4-6-8-14/h4-10,16H,11-12,25H2,1-3H3,(H,26,30)/t16-/m1/s1
InChIKeyMSPIEBMRVABTIN-MRXNPFEDSA-N
MW435.45 g/mol
LogP3.17
Rot. Bonds7

About 2-amino-2-methyl-N-[(1S)-1-[5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]propanamide

2-amino-2-methyl-N-[(1S)-1-[5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]propanamide (PubChem CID 10455630) has the molecular formula C21H24F3N5O2 and a molecular weight of 435.45 g/mol. Its IUPAC name is 2-amino-2-methyl-N-[(1S)-1-[5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]propanamide.

Molecular Properties

Compound Name2-amino-2-methyl-N-[(1S)-1-[5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]propanamide
PubChem CID10455630
Molecular FormulaC21H24F3N5O2
Molecular Weight435.45 g/mol
Exact Mass435.19
IUPAC Name2-amino-2-methyl-N-[(1S)-1-[5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]propanamide
SMILESCc1cc(C(F)(F)F)cc2nnc([C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)n12
InChIInChI=1S/C21H24F3N5O2/c1-13-9-15(21(22,23)24)10-17-27-28-18(29(13)17)16(26-19(30)20(2,3)25)12-31-11-14-7-5-4-6-8-14/h4-10,16H,11-12,25H2,1-3H3,(H,26,30)/t16-/m1/s1
InChIKeyMSPIEBMRVABTIN-MRXNPFEDSA-N
XLogP3.17
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-N-[(1S)-1-[5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]propanamide?
The IUPAC name of 2-amino-2-methyl-N-[(1S)-1-[5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]propanamide (CID 10455630) is 2-amino-2-methyl-N-[(1S)-1-[5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]propanamide.
What is the SMILES notation for 2-amino-2-methyl-N-[(1S)-1-[5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]propanamide?
The canonical SMILES for 2-amino-2-methyl-N-[(1S)-1-[5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]propanamide is Cc1cc(C(F)(F)F)cc2nnc([C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)n12.
What is the InChIKey of 2-amino-2-methyl-N-[(1S)-1-[5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]propanamide?
The InChIKey is MSPIEBMRVABTIN-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H24F3N5O2/c1-13-9-15(21(22,23)24)10-17-27-28-18(29(13)17)16(26-19(30)20(2,3)25)12-31-11-14-7-5-4-6-8-14/h4-10,16H,11-12,25H2,1-3H3,(H,26,30)/t16-/m1/s1.
What are the key properties of 2-amino-2-methyl-N-[(1S)-1-[5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]propanamide?
2-amino-2-methyl-N-[(1S)-1-[5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]propanamide has a molecular weight of 435.45 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-N-[(1S)-1-[5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]propanamide is sourced from PubChem (CID 10455630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).