[(3S,5S)-5-[3-[[2-(3,5-difluorophenyl)acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-[(3S)-3-methyloxolan-3-yl]carbamate

C21H24F2N4O5 — CID 170070985

IUPAC[(3S,5S)-5-[3-[[2-(3,5-difluorophenyl)acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-[(3S)-3-methyloxolan-3-yl]carbamate
SMILESC[C@]1(NC(=O)O[C@@H]2CO[C@H](c3cc(NC(=O)Cc4cc(F)cc(F)c4)n[nH]3)C2)CCOC1
InChIInChI=1S/C21H24F2N4O5/c1-21(2-3-30-11-21)25-20(29)32-15-8-17(31-10-15)16-9-18(27-26-16)24-19(28)6-12-4-13(22)7-14(23)5-12/h4-5,7,9,15,17H,2-3,6,8,10-11H2,1H3,(H,25,29)(H2,24,26,27,28)/t15-,17-,21-/m0/s1
InChIKeyVQYVGPOQLCWPID-WJPUGNRLSA-N
MW450.44 g/mol
LogP2.60
Rot. Bonds6

About [(3S,5S)-5-[3-[[2-(3,5-difluorophenyl)acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-[(3S)-3-methyloxolan-3-yl]carbamate

[(3S,5S)-5-[3-[[2-(3,5-difluorophenyl)acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-[(3S)-3-methyloxolan-3-yl]carbamate (PubChem CID 170070985) has the molecular formula C21H24F2N4O5 and a molecular weight of 450.44 g/mol. Its IUPAC name is [(3S,5S)-5-[3-[[2-(3,5-difluorophenyl)acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-[(3S)-3-methyloxolan-3-yl]carbamate.

Molecular Properties

Compound Name[(3S,5S)-5-[3-[[2-(3,5-difluorophenyl)acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-[(3S)-3-methyloxolan-3-yl]carbamate
PubChem CID170070985
Molecular FormulaC21H24F2N4O5
Molecular Weight450.44 g/mol
Exact Mass450.17
IUPAC Name[(3S,5S)-5-[3-[[2-(3,5-difluorophenyl)acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-[(3S)-3-methyloxolan-3-yl]carbamate
SMILESC[C@]1(NC(=O)O[C@@H]2CO[C@H](c3cc(NC(=O)Cc4cc(F)cc(F)c4)n[nH]3)C2)CCOC1
InChIInChI=1S/C21H24F2N4O5/c1-21(2-3-30-11-21)25-20(29)32-15-8-17(31-10-15)16-9-18(27-26-16)24-19(28)6-12-4-13(22)7-14(23)5-12/h4-5,7,9,15,17H,2-3,6,8,10-11H2,1H3,(H,25,29)(H2,24,26,27,28)/t15-,17-,21-/m0/s1
InChIKeyVQYVGPOQLCWPID-WJPUGNRLSA-N
XLogP2.60
TPSA114.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-5-[3-[[2-(3,5-difluorophenyl)acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-[(3S)-3-methyloxolan-3-yl]carbamate?
The IUPAC name of [(3S,5S)-5-[3-[[2-(3,5-difluorophenyl)acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-[(3S)-3-methyloxolan-3-yl]carbamate (CID 170070985) is [(3S,5S)-5-[3-[[2-(3,5-difluorophenyl)acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-[(3S)-3-methyloxolan-3-yl]carbamate.
What is the SMILES notation for [(3S,5S)-5-[3-[[2-(3,5-difluorophenyl)acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-[(3S)-3-methyloxolan-3-yl]carbamate?
The canonical SMILES for [(3S,5S)-5-[3-[[2-(3,5-difluorophenyl)acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-[(3S)-3-methyloxolan-3-yl]carbamate is C[C@]1(NC(=O)O[C@@H]2CO[C@H](c3cc(NC(=O)Cc4cc(F)cc(F)c4)n[nH]3)C2)CCOC1.
What is the InChIKey of [(3S,5S)-5-[3-[[2-(3,5-difluorophenyl)acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-[(3S)-3-methyloxolan-3-yl]carbamate?
The InChIKey is VQYVGPOQLCWPID-WJPUGNRLSA-N. The full InChI is InChI=1S/C21H24F2N4O5/c1-21(2-3-30-11-21)25-20(29)32-15-8-17(31-10-15)16-9-18(27-26-16)24-19(28)6-12-4-13(22)7-14(23)5-12/h4-5,7,9,15,17H,2-3,6,8,10-11H2,1H3,(H,25,29)(H2,24,26,27,28)/t15-,17-,21-/m0/s1.
What are the key properties of [(3S,5S)-5-[3-[[2-(3,5-difluorophenyl)acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-[(3S)-3-methyloxolan-3-yl]carbamate?
[(3S,5S)-5-[3-[[2-(3,5-difluorophenyl)acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-[(3S)-3-methyloxolan-3-yl]carbamate has a molecular weight of 450.44 g/mol, XLogP of 2.60, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-5-[3-[[2-(3,5-difluorophenyl)acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-[(3S)-3-methyloxolan-3-yl]carbamate is sourced from PubChem (CID 170070985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).