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

C26H34F2N6O5 — CID 158969662

IUPAC[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2,4-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate;methane
SMILESC.CC(C)(N)C(=O)N[C@H](COCc1ccc(F)cc1F)c1nnc2cccc(COC(=O)N3CCOCC3)n12
InChIInChI=1S/C25H30F2N6O5.CH4/c1-25(2,28)23(34)29-20(15-37-13-16-6-7-17(26)12-19(16)27)22-31-30-21-5-3-4-18(33(21)22)14-38-24(35)32-8-10-36-11-9-32;/h3-7,12,20H,8-11,13-15,28H2,1-2H3,(H,29,34);1H4/t20-;/m1./s1
InChIKeyJNQJWVGNTQGDRN-VEIFNGETSA-N
MW548.59 g/mol
LogP2.72
Rot. Bonds9

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

[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2,4-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate;methane (PubChem CID 158969662) has the molecular formula C26H34F2N6O5 and a molecular weight of 548.59 g/mol. Its IUPAC name is [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2,4-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate;methane.

Molecular Properties

Compound Name[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2,4-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate;methane
PubChem CID158969662
Molecular FormulaC26H34F2N6O5
Molecular Weight548.59 g/mol
Exact Mass548.26
IUPAC Name[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2,4-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate;methane
SMILESC.CC(C)(N)C(=O)N[C@H](COCc1ccc(F)cc1F)c1nnc2cccc(COC(=O)N3CCOCC3)n12
InChIInChI=1S/C25H30F2N6O5.CH4/c1-25(2,28)23(34)29-20(15-37-13-16-6-7-17(26)12-19(16)27)22-31-30-21-5-3-4-18(33(21)22)14-38-24(35)32-8-10-36-11-9-32;/h3-7,12,20H,8-11,13-15,28H2,1-2H3,(H,29,34);1H4/t20-;/m1./s1
InChIKeyJNQJWVGNTQGDRN-VEIFNGETSA-N
XLogP2.72
TPSA133.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.59
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2,4-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate;methane?
The IUPAC name of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2,4-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate;methane (CID 158969662) is [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2,4-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate;methane.
What is the SMILES notation for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2,4-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate;methane?
The canonical SMILES for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2,4-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate;methane is C.CC(C)(N)C(=O)N[C@H](COCc1ccc(F)cc1F)c1nnc2cccc(COC(=O)N3CCOCC3)n12.
What is the InChIKey of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2,4-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate;methane?
The InChIKey is JNQJWVGNTQGDRN-VEIFNGETSA-N. The full InChI is InChI=1S/C25H30F2N6O5.CH4/c1-25(2,28)23(34)29-20(15-37-13-16-6-7-17(26)12-19(16)27)22-31-30-21-5-3-4-18(33(21)22)14-38-24(35)32-8-10-36-11-9-32;/h3-7,12,20H,8-11,13-15,28H2,1-2H3,(H,29,34);1H4/t20-;/m1./s1.
What are the key properties of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2,4-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate;methane?
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2,4-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate;methane has a molecular weight of 548.59 g/mol, XLogP of 2.72, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2,4-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate;methane is sourced from PubChem (CID 158969662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).