[(3R,5R)-5-[3-[[(2R)-2-(3,5-difluorophenyl)propanoyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate

C20H24F2N4O4 — CID 170071154

IUPAC[(3R,5R)-5-[3-[[(2R)-2-(3,5-difluorophenyl)propanoyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)O[C@H]1CO[C@@H](c2cc(NC(=O)[C@H](C)c3cc(F)cc(F)c3)n[nH]2)C1
InChIInChI=1S/C20H24F2N4O4/c1-10(2)23-20(28)30-15-7-17(29-9-15)16-8-18(26-25-16)24-19(27)11(3)12-4-13(21)6-14(22)5-12/h4-6,8,10-11,15,17H,7,9H2,1-3H3,(H,23,28)(H2,24,25,26,27)/t11-,15-,17-/m1/s1
InChIKeyRJSYRTLZUZEPPG-RGYTYGDFSA-N
MW422.43 g/mol
LogP3.39
Rot. Bonds6

About [(3R,5R)-5-[3-[[(2R)-2-(3,5-difluorophenyl)propanoyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate

[(3R,5R)-5-[3-[[(2R)-2-(3,5-difluorophenyl)propanoyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate (PubChem CID 170071154) has the molecular formula C20H24F2N4O4 and a molecular weight of 422.43 g/mol. Its IUPAC name is [(3R,5R)-5-[3-[[(2R)-2-(3,5-difluorophenyl)propanoyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[(3R,5R)-5-[3-[[(2R)-2-(3,5-difluorophenyl)propanoyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate
PubChem CID170071154
Molecular FormulaC20H24F2N4O4
Molecular Weight422.43 g/mol
Exact Mass422.18
IUPAC Name[(3R,5R)-5-[3-[[(2R)-2-(3,5-difluorophenyl)propanoyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)O[C@H]1CO[C@@H](c2cc(NC(=O)[C@H](C)c3cc(F)cc(F)c3)n[nH]2)C1
InChIInChI=1S/C20H24F2N4O4/c1-10(2)23-20(28)30-15-7-17(29-9-15)16-8-18(26-25-16)24-19(27)11(3)12-4-13(21)6-14(22)5-12/h4-6,8,10-11,15,17H,7,9H2,1-3H3,(H,23,28)(H2,24,25,26,27)/t11-,15-,17-/m1/s1
InChIKeyRJSYRTLZUZEPPG-RGYTYGDFSA-N
XLogP3.39
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-5-[3-[[(2R)-2-(3,5-difluorophenyl)propanoyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate?
The IUPAC name of [(3R,5R)-5-[3-[[(2R)-2-(3,5-difluorophenyl)propanoyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate (CID 170071154) is [(3R,5R)-5-[3-[[(2R)-2-(3,5-difluorophenyl)propanoyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate.
What is the SMILES notation for [(3R,5R)-5-[3-[[(2R)-2-(3,5-difluorophenyl)propanoyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate?
The canonical SMILES for [(3R,5R)-5-[3-[[(2R)-2-(3,5-difluorophenyl)propanoyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate is CC(C)NC(=O)O[C@H]1CO[C@@H](c2cc(NC(=O)[C@H](C)c3cc(F)cc(F)c3)n[nH]2)C1.
What is the InChIKey of [(3R,5R)-5-[3-[[(2R)-2-(3,5-difluorophenyl)propanoyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate?
The InChIKey is RJSYRTLZUZEPPG-RGYTYGDFSA-N. The full InChI is InChI=1S/C20H24F2N4O4/c1-10(2)23-20(28)30-15-7-17(29-9-15)16-8-18(26-25-16)24-19(27)11(3)12-4-13(21)6-14(22)5-12/h4-6,8,10-11,15,17H,7,9H2,1-3H3,(H,23,28)(H2,24,25,26,27)/t11-,15-,17-/m1/s1.
What are the key properties of [(3R,5R)-5-[3-[[(2R)-2-(3,5-difluorophenyl)propanoyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate?
[(3R,5R)-5-[3-[[(2R)-2-(3,5-difluorophenyl)propanoyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate has a molecular weight of 422.43 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-5-[3-[[(2R)-2-(3,5-difluorophenyl)propanoyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate is sourced from PubChem (CID 170071154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).