2-amino-N-[(1S)-1-[6-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]-2-methylpropanamide

C21H25F2N5O2 — CID 58431926

IUPAC2-amino-N-[(1S)-1-[6-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]-2-methylpropanamide
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2ccc(C(C)(F)F)cn12
InChIInChI=1S/C21H25F2N5O2/c1-20(2,24)19(29)25-16(13-30-12-14-7-5-4-6-8-14)18-27-26-17-10-9-15(11-28(17)18)21(3,22)23/h4-11,16H,12-13,24H2,1-3H3,(H,25,29)/t16-/m1/s1
InChIKeySMWXWJIKFUIFJJ-MRXNPFEDSA-N
MW417.46 g/mol
LogP2.95
Rot. Bonds8

About 2-amino-N-[(1S)-1-[6-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]-2-methylpropanamide

2-amino-N-[(1S)-1-[6-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]-2-methylpropanamide (PubChem CID 58431926) has the molecular formula C21H25F2N5O2 and a molecular weight of 417.46 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-[6-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-amino-N-[(1S)-1-[6-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]-2-methylpropanamide
PubChem CID58431926
Molecular FormulaC21H25F2N5O2
Molecular Weight417.46 g/mol
Exact Mass417.20
IUPAC Name2-amino-N-[(1S)-1-[6-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]-2-methylpropanamide
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2ccc(C(C)(F)F)cn12
InChIInChI=1S/C21H25F2N5O2/c1-20(2,24)19(29)25-16(13-30-12-14-7-5-4-6-8-14)18-27-26-17-10-9-15(11-28(17)18)21(3,22)23/h4-11,16H,12-13,24H2,1-3H3,(H,25,29)/t16-/m1/s1
InChIKeySMWXWJIKFUIFJJ-MRXNPFEDSA-N
XLogP2.95
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-[6-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]-2-methylpropanamide?
The IUPAC name of 2-amino-N-[(1S)-1-[6-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]-2-methylpropanamide (CID 58431926) is 2-amino-N-[(1S)-1-[6-(1,1-difluoroethyl)-[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-[6-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]-2-methylpropanamide?
The canonical SMILES for 2-amino-N-[(1S)-1-[6-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]-2-methylpropanamide is CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2ccc(C(C)(F)F)cn12.
What is the InChIKey of 2-amino-N-[(1S)-1-[6-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]-2-methylpropanamide?
The InChIKey is SMWXWJIKFUIFJJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H25F2N5O2/c1-20(2,24)19(29)25-16(13-30-12-14-7-5-4-6-8-14)18-27-26-17-10-9-15(11-28(17)18)21(3,22)23/h4-11,16H,12-13,24H2,1-3H3,(H,25,29)/t16-/m1/s1.
What are the key properties of 2-amino-N-[(1S)-1-[6-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]-2-methylpropanamide?
2-amino-N-[(1S)-1-[6-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]-2-methylpropanamide has a molecular weight of 417.46 g/mol, XLogP of 2.95, 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-[6-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]-2-methylpropanamide is sourced from PubChem (CID 58431926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).