[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(3,5-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl piperidine-1-carboxylate

C26H32F2N6O4 — CID 58431951

IUPAC[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(3,5-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl piperidine-1-carboxylate
SMILESCC(C)(N)C(=O)N[C@H](COCc1cc(F)cc(F)c1)c1nnc2cccc(COC(=O)N3CCCCC3)n12
InChIInChI=1S/C26H32F2N6O4/c1-26(2,29)24(35)30-21(16-37-14-17-11-18(27)13-19(28)12-17)23-32-31-22-8-6-7-20(34(22)23)15-38-25(36)33-9-4-3-5-10-33/h6-8,11-13,21H,3-5,9-10,14-16,29H2,1-2H3,(H,30,35)/t21-/m1/s1
InChIKeyVOFGLVCBBXYNHC-OAQYLSRUSA-N
MW530.58 g/mol
LogP3.24
Rot. Bonds9

About [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(3,5-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl piperidine-1-carboxylate

[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(3,5-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl piperidine-1-carboxylate (PubChem CID 58431951) has the molecular formula C26H32F2N6O4 and a molecular weight of 530.58 g/mol. Its IUPAC name is [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(3,5-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl piperidine-1-carboxylate.

Molecular Properties

Compound Name[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(3,5-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl piperidine-1-carboxylate
PubChem CID58431951
Molecular FormulaC26H32F2N6O4
Molecular Weight530.58 g/mol
Exact Mass530.25
IUPAC Name[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(3,5-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl piperidine-1-carboxylate
SMILESCC(C)(N)C(=O)N[C@H](COCc1cc(F)cc(F)c1)c1nnc2cccc(COC(=O)N3CCCCC3)n12
InChIInChI=1S/C26H32F2N6O4/c1-26(2,29)24(35)30-21(16-37-14-17-11-18(27)13-19(28)12-17)23-32-31-22-8-6-7-20(34(22)23)15-38-25(36)33-9-4-3-5-10-33/h6-8,11-13,21H,3-5,9-10,14-16,29H2,1-2H3,(H,30,35)/t21-/m1/s1
InChIKeyVOFGLVCBBXYNHC-OAQYLSRUSA-N
XLogP3.24
TPSA124.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.58
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(3,5-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(3,5-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl piperidine-1-carboxylate?
The IUPAC name of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(3,5-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl piperidine-1-carboxylate (CID 58431951) is [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(3,5-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl piperidine-1-carboxylate.
What is the SMILES notation for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(3,5-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl piperidine-1-carboxylate?
The canonical SMILES for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(3,5-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl piperidine-1-carboxylate is CC(C)(N)C(=O)N[C@H](COCc1cc(F)cc(F)c1)c1nnc2cccc(COC(=O)N3CCCCC3)n12.
What is the InChIKey of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(3,5-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl piperidine-1-carboxylate?
The InChIKey is VOFGLVCBBXYNHC-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H32F2N6O4/c1-26(2,29)24(35)30-21(16-37-14-17-11-18(27)13-19(28)12-17)23-32-31-22-8-6-7-20(34(22)23)15-38-25(36)33-9-4-3-5-10-33/h6-8,11-13,21H,3-5,9-10,14-16,29H2,1-2H3,(H,30,35)/t21-/m1/s1.
What are the key properties of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(3,5-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl piperidine-1-carboxylate?
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(3,5-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl piperidine-1-carboxylate has a molecular weight of 530.58 g/mol, XLogP of 3.24, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(3,5-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl piperidine-1-carboxylate is sourced from PubChem (CID 58431951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).