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

C22H27F2N5O2 — CID 58431885

IUPAC2-amino-N-[(1S)-1-[7-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]-2-methylpropanamide
SMILESCc1cc(C(C)(F)F)cc2nnc([C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)n12
InChIInChI=1S/C22H27F2N5O2/c1-14-10-16(22(4,23)24)11-18-27-28-19(29(14)18)17(26-20(30)21(2,3)25)13-31-12-15-8-6-5-7-9-15/h5-11,17H,12-13,25H2,1-4H3,(H,26,30)/t17-/m1/s1
InChIKeyYKIYNSPESMPEBK-QGZVFWFLSA-N
MW431.49 g/mol
LogP3.26
Rot. Bonds8

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

2-amino-N-[(1S)-1-[7-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]-2-methylpropanamide (PubChem CID 58431885) has the molecular formula C22H27F2N5O2 and a molecular weight of 431.49 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-[7-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-amino-N-[(1S)-1-[7-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]-2-methylpropanamide
PubChem CID58431885
Molecular FormulaC22H27F2N5O2
Molecular Weight431.49 g/mol
Exact Mass431.21
IUPAC Name2-amino-N-[(1S)-1-[7-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]-2-methylpropanamide
SMILESCc1cc(C(C)(F)F)cc2nnc([C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)n12
InChIInChI=1S/C22H27F2N5O2/c1-14-10-16(22(4,23)24)11-18-27-28-19(29(14)18)17(26-20(30)21(2,3)25)13-31-12-15-8-6-5-7-9-15/h5-11,17H,12-13,25H2,1-4H3,(H,26,30)/t17-/m1/s1
InChIKeyYKIYNSPESMPEBK-QGZVFWFLSA-N
XLogP3.26
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-amino-N-[(1S)-1-[7-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]-2-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-[7-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]-2-methylpropanamide?
The IUPAC name of 2-amino-N-[(1S)-1-[7-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]-2-methylpropanamide (CID 58431885) is 2-amino-N-[(1S)-1-[7-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]-2-methylpropanamide.
What is the SMILES notation for 2-amino-N-[(1S)-1-[7-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]-2-methylpropanamide?
The canonical SMILES for 2-amino-N-[(1S)-1-[7-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]-2-methylpropanamide is Cc1cc(C(C)(F)F)cc2nnc([C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)n12.
What is the InChIKey of 2-amino-N-[(1S)-1-[7-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]-2-methylpropanamide?
The InChIKey is YKIYNSPESMPEBK-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H27F2N5O2/c1-14-10-16(22(4,23)24)11-18-27-28-19(29(14)18)17(26-20(30)21(2,3)25)13-31-12-15-8-6-5-7-9-15/h5-11,17H,12-13,25H2,1-4H3,(H,26,30)/t17-/m1/s1.
What are the key properties of 2-amino-N-[(1S)-1-[7-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]-2-methylpropanamide?
2-amino-N-[(1S)-1-[7-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]-2-methylpropanamide has a molecular weight of 431.49 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S)-1-[7-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]-2-methylpropanamide is sourced from PubChem (CID 58431885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).