[(2S)-2-(acetamidomethyl)-4-[2-(2-hydroxyethoxy)pyrazolo[1,5-a]pyridin-3-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid

C25H28F3N5O8S — CID 122616244

IUPAC[(2S)-2-(acetamidomethyl)-4-[2-(2-hydroxyethoxy)pyrazolo[1,5-a]pyridin-3-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
SMILESCC(=O)NC[C@H]1CN(S(=O)(=O)c2c(OCCO)nn3ccccc23)c2cc(N(C(=O)O)C(C)(C)C(F)(F)F)ccc2O1
InChIInChI=1S/C25H28F3N5O8S/c1-15(35)29-13-17-14-32(42(38,39)21-18-6-4-5-9-31(18)30-22(21)40-11-10-34)19-12-16(7-8-20(19)41-17)33(23(36)37)24(2,3)25(26,27)28/h4-9,12,17,34H,10-11,13-14H2,1-3H3,(H,29,35)(H,36,37)/t17-/m0/s1
InChIKeyGOBGWOOGFCOYMR-KRWDZBQOSA-N
MW615.59 g/mol
LogP2.62
Rot. Bonds9

About [(2S)-2-(acetamidomethyl)-4-[2-(2-hydroxyethoxy)pyrazolo[1,5-a]pyridin-3-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid

[(2S)-2-(acetamidomethyl)-4-[2-(2-hydroxyethoxy)pyrazolo[1,5-a]pyridin-3-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid (PubChem CID 122616244) has the molecular formula C25H28F3N5O8S and a molecular weight of 615.59 g/mol. Its IUPAC name is [(2S)-2-(acetamidomethyl)-4-[2-(2-hydroxyethoxy)pyrazolo[1,5-a]pyridin-3-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid.

Molecular Properties

Compound Name[(2S)-2-(acetamidomethyl)-4-[2-(2-hydroxyethoxy)pyrazolo[1,5-a]pyridin-3-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
PubChem CID122616244
Molecular FormulaC25H28F3N5O8S
Molecular Weight615.59 g/mol
Exact Mass615.16
IUPAC Name[(2S)-2-(acetamidomethyl)-4-[2-(2-hydroxyethoxy)pyrazolo[1,5-a]pyridin-3-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
SMILESCC(=O)NC[C@H]1CN(S(=O)(=O)c2c(OCCO)nn3ccccc23)c2cc(N(C(=O)O)C(C)(C)C(F)(F)F)ccc2O1
InChIInChI=1S/C25H28F3N5O8S/c1-15(35)29-13-17-14-32(42(38,39)21-18-6-4-5-9-31(18)30-22(21)40-11-10-34)19-12-16(7-8-20(19)41-17)33(23(36)37)24(2,3)25(26,27)28/h4-9,12,17,34H,10-11,13-14H2,1-3H3,(H,29,35)(H,36,37)/t17-/m0/s1
InChIKeyGOBGWOOGFCOYMR-KRWDZBQOSA-N
XLogP2.62
TPSA163.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.59
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

[(2S)-2-(acetamidomethyl)-4-[1-cyclopropyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
CID 122615867
[(2S)-4-[3-(2-hydroxyethoxy)-1-propan-2-ylpyrazol-4-yl]sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
CID 122615909
[(2S)-2-[(tert-butylcarbamoylamino)methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
CID 139509760
[(2S)-2-(2-acetamido-2-methylpropyl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
CID 122614746
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-imidazo[1,2-a]pyridin-3-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118181062
[(2S)-2-(2,2-dimethyl-3-oxopropyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
CID 118163592
[(2S)-2-(3-amino-2,2-dimethyl-3-oxopropyl)-4-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
CID 122614893
[2-(acetamidomethyl)-4-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122615917
[(2S)-2-[(2R)-3-amino-2-cyclopropyl-3-oxopropyl]-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
CID 122614912
[(2S)-4-[1-(difluoromethyl)-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 154488888
[(2S)-2-[(1-carbamoylcyclopropyl)methyl]-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
CID 118163466
[(2S)-2-[3-(tert-butylsulfonylamino)-3-oxopropyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
CID 122614911

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(acetamidomethyl)-4-[2-(2-hydroxyethoxy)pyrazolo[1,5-a]pyridin-3-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?
The IUPAC name of [(2S)-2-(acetamidomethyl)-4-[2-(2-hydroxyethoxy)pyrazolo[1,5-a]pyridin-3-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid (CID 122616244) is [(2S)-2-(acetamidomethyl)-4-[2-(2-hydroxyethoxy)pyrazolo[1,5-a]pyridin-3-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid.
What is the SMILES notation for [(2S)-2-(acetamidomethyl)-4-[2-(2-hydroxyethoxy)pyrazolo[1,5-a]pyridin-3-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?
The canonical SMILES for [(2S)-2-(acetamidomethyl)-4-[2-(2-hydroxyethoxy)pyrazolo[1,5-a]pyridin-3-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid is CC(=O)NC[C@H]1CN(S(=O)(=O)c2c(OCCO)nn3ccccc23)c2cc(N(C(=O)O)C(C)(C)C(F)(F)F)ccc2O1.
What is the InChIKey of [(2S)-2-(acetamidomethyl)-4-[2-(2-hydroxyethoxy)pyrazolo[1,5-a]pyridin-3-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?
The InChIKey is GOBGWOOGFCOYMR-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H28F3N5O8S/c1-15(35)29-13-17-14-32(42(38,39)21-18-6-4-5-9-31(18)30-22(21)40-11-10-34)19-12-16(7-8-20(19)41-17)33(23(36)37)24(2,3)25(26,27)28/h4-9,12,17,34H,10-11,13-14H2,1-3H3,(H,29,35)(H,36,37)/t17-/m0/s1.
What are the key properties of [(2S)-2-(acetamidomethyl)-4-[2-(2-hydroxyethoxy)pyrazolo[1,5-a]pyridin-3-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?
[(2S)-2-(acetamidomethyl)-4-[2-(2-hydroxyethoxy)pyrazolo[1,5-a]pyridin-3-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid has a molecular weight of 615.59 g/mol, XLogP of 2.62, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(acetamidomethyl)-4-[2-(2-hydroxyethoxy)pyrazolo[1,5-a]pyridin-3-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid is sourced from PubChem (CID 122616244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).