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

C19H22F2N4O4 — CID 170070922

IUPAC[(3S,5S)-5-[3-[[2-(3,5-difluorophenyl)acetyl]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)Cc3cc(F)cc(F)c3)n[nH]2)C1
InChIInChI=1S/C19H22F2N4O4/c1-10(2)22-19(27)29-14-7-16(28-9-14)15-8-17(25-24-15)23-18(26)5-11-3-12(20)6-13(21)4-11/h3-4,6,8,10,14,16H,5,7,9H2,1-2H3,(H,22,27)(H2,23,24,25,26)/t14-,16-/m0/s1
InChIKeyOLCYAMZLHSBWTD-HOCLYGCPSA-N
MW408.41 g/mol
LogP2.83
Rot. Bonds6

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

[(3S,5S)-5-[3-[[2-(3,5-difluorophenyl)acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate (PubChem CID 170070922) has the molecular formula C19H22F2N4O4 and a molecular weight of 408.41 g/mol. Its IUPAC name is [(3S,5S)-5-[3-[[2-(3,5-difluorophenyl)acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[(3S,5S)-5-[3-[[2-(3,5-difluorophenyl)acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate
PubChem CID170070922
Molecular FormulaC19H22F2N4O4
Molecular Weight408.41 g/mol
Exact Mass408.16
IUPAC Name[(3S,5S)-5-[3-[[2-(3,5-difluorophenyl)acetyl]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)Cc3cc(F)cc(F)c3)n[nH]2)C1
InChIInChI=1S/C19H22F2N4O4/c1-10(2)22-19(27)29-14-7-16(28-9-14)15-8-17(25-24-15)23-18(26)5-11-3-12(20)6-13(21)4-11/h3-4,6,8,10,14,16H,5,7,9H2,1-2H3,(H,22,27)(H2,23,24,25,26)/t14-,16-/m0/s1
InChIKeyOLCYAMZLHSBWTD-HOCLYGCPSA-N
XLogP2.83
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-propan-2-ylcarbamate?
The IUPAC name of [(3S,5S)-5-[3-[[2-(3,5-difluorophenyl)acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate (CID 170070922) is [(3S,5S)-5-[3-[[2-(3,5-difluorophenyl)acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate.
What is the SMILES notation for [(3S,5S)-5-[3-[[2-(3,5-difluorophenyl)acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate?
The canonical SMILES for [(3S,5S)-5-[3-[[2-(3,5-difluorophenyl)acetyl]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)Cc3cc(F)cc(F)c3)n[nH]2)C1.
What is the InChIKey of [(3S,5S)-5-[3-[[2-(3,5-difluorophenyl)acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate?
The InChIKey is OLCYAMZLHSBWTD-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H22F2N4O4/c1-10(2)22-19(27)29-14-7-16(28-9-14)15-8-17(25-24-15)23-18(26)5-11-3-12(20)6-13(21)4-11/h3-4,6,8,10,14,16H,5,7,9H2,1-2H3,(H,22,27)(H2,23,24,25,26)/t14-,16-/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-propan-2-ylcarbamate?
[(3S,5S)-5-[3-[[2-(3,5-difluorophenyl)acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate has a molecular weight of 408.41 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 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-propan-2-ylcarbamate is sourced from PubChem (CID 170070922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).