[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 morpholine-4-carboxylate

C25H30F2N6O5 — CID 10414702

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 morpholine-4-carboxylate
SMILESCC(C)(N)C(=O)N[C@H](COCc1cc(F)cc(F)c1)c1nnc2cccc(COC(=O)N3CCOCC3)n12
InChIInChI=1S/C25H30F2N6O5/c1-25(2,28)23(34)29-20(15-37-13-16-10-17(26)12-18(27)11-16)22-31-30-21-5-3-4-19(33(21)22)14-38-24(35)32-6-8-36-9-7-32/h3-5,10-12,20H,6-9,13-15,28H2,1-2H3,(H,29,34)/t20-/m1/s1
InChIKeyWWTSGWTWRIPZCV-HXUWFJFHSA-N
MW532.55 g/mol
LogP2.09
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 morpholine-4-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 morpholine-4-carboxylate (PubChem CID 10414702) has the molecular formula C25H30F2N6O5 and a molecular weight of 532.55 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 morpholine-4-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 morpholine-4-carboxylate
PubChem CID10414702
Molecular FormulaC25H30F2N6O5
Molecular Weight532.55 g/mol
Exact Mass532.22
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 morpholine-4-carboxylate
SMILESCC(C)(N)C(=O)N[C@H](COCc1cc(F)cc(F)c1)c1nnc2cccc(COC(=O)N3CCOCC3)n12
InChIInChI=1S/C25H30F2N6O5/c1-25(2,28)23(34)29-20(15-37-13-16-10-17(26)12-18(27)11-16)22-31-30-21-5-3-4-19(33(21)22)14-38-24(35)32-6-8-36-9-7-32/h3-5,10-12,20H,6-9,13-15,28H2,1-2H3,(H,29,34)/t20-/m1/s1
InChIKeyWWTSGWTWRIPZCV-HXUWFJFHSA-N
XLogP2.09
TPSA133.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.55
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 morpholine-4-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 morpholine-4-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 morpholine-4-carboxylate (CID 10414702) 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 morpholine-4-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 morpholine-4-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 morpholine-4-carboxylate is CC(C)(N)C(=O)N[C@H](COCc1cc(F)cc(F)c1)c1nnc2cccc(COC(=O)N3CCOCC3)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 morpholine-4-carboxylate?
The InChIKey is WWTSGWTWRIPZCV-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H30F2N6O5/c1-25(2,28)23(34)29-20(15-37-13-16-10-17(26)12-18(27)11-16)22-31-30-21-5-3-4-19(33(21)22)14-38-24(35)32-6-8-36-9-7-32/h3-5,10-12,20H,6-9,13-15,28H2,1-2H3,(H,29,34)/t20-/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 morpholine-4-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 morpholine-4-carboxylate has a molecular weight of 532.55 g/mol, XLogP of 2.09, 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-[(3,5-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate is sourced from PubChem (CID 10414702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).