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

C20H23F2N3O4 — CID 177372965

IUPAC[(3S,5S)-5-[5-[[2-(3,5-difluorophenyl)acetyl]amino]-2H-pyrrol-3-yl]oxolan-3-yl] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)O[C@@H]1CO[C@H](C2=CC(NC(=O)Cc3cc(F)cc(F)c3)=NC2)C1
InChIInChI=1S/C20H23F2N3O4/c1-11(2)24-20(27)29-16-8-17(28-10-16)13-6-18(23-9-13)25-19(26)5-12-3-14(21)7-15(22)4-12/h3-4,6-7,11,16-17H,5,8-10H2,1-2H3,(H,24,27)(H,23,25,26)/t16-,17-/m0/s1
InChIKeyMVMSKROSBDIZNR-IRXDYDNUSA-N
MW407.42 g/mol
LogP2.25
Rot. Bonds5

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

[(3S,5S)-5-[5-[[2-(3,5-difluorophenyl)acetyl]amino]-2H-pyrrol-3-yl]oxolan-3-yl] N-propan-2-ylcarbamate (PubChem CID 177372965) has the molecular formula C20H23F2N3O4 and a molecular weight of 407.42 g/mol. Its IUPAC name is [(3S,5S)-5-[5-[[2-(3,5-difluorophenyl)acetyl]amino]-2H-pyrrol-3-yl]oxolan-3-yl] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[(3S,5S)-5-[5-[[2-(3,5-difluorophenyl)acetyl]amino]-2H-pyrrol-3-yl]oxolan-3-yl] N-propan-2-ylcarbamate
PubChem CID177372965
Molecular FormulaC20H23F2N3O4
Molecular Weight407.42 g/mol
Exact Mass407.17
IUPAC Name[(3S,5S)-5-[5-[[2-(3,5-difluorophenyl)acetyl]amino]-2H-pyrrol-3-yl]oxolan-3-yl] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)O[C@@H]1CO[C@H](C2=CC(NC(=O)Cc3cc(F)cc(F)c3)=NC2)C1
InChIInChI=1S/C20H23F2N3O4/c1-11(2)24-20(27)29-16-8-17(28-10-16)13-6-18(23-9-13)25-19(26)5-12-3-14(21)7-15(22)4-12/h3-4,6-7,11,16-17H,5,8-10H2,1-2H3,(H,24,27)(H,23,25,26)/t16-,17-/m0/s1
InChIKeyMVMSKROSBDIZNR-IRXDYDNUSA-N
XLogP2.25
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S,5S)-5-[3-[[2-(3,5-difluorophenyl)acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate
CID 170070922
[(3R)-5-[3-[(2-methylfuran-3-carbonyl)amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate
CID 170071171
(2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoic acid
CID 58627720
[2-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopropyl] N-propan-2-ylcarbamate
CID 164880134
2-(3,5-difluorophenyl)-N-[(3R)-oxolan-3-yl]acetamide
CID 99928750
[(3R)-3-(2-amino-5-fluoropyrimidin-4-yl)cyclopentyl] N-propan-2-ylcarbamate
CID 171660318
ethyl N-[(1R,3S)-3-[3-[[2-(3,5-difluorophenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamate
CID 169079582
N-[3-(cyclopentylmethyl)-1,2-oxazol-5-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide
CID 11430058
tert-butyl (2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoate
CID 163198765
[5-[1-tert-butyl-5-[[1-methyl-3-(trifluoromethoxymethyl)pyrazole-5-carbonyl]amino]pyrazol-3-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate
CID 164880112
N-(3,5-difluorophenyl)-3-methylbutanamide
CID 2987889
[(1S,3R)-3-[5-[[2-(3,5-difluorophenyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(oxan-3-ylmethyl)carbamate
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Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-5-[5-[[2-(3,5-difluorophenyl)acetyl]amino]-2H-pyrrol-3-yl]oxolan-3-yl] N-propan-2-ylcarbamate?
The IUPAC name of [(3S,5S)-5-[5-[[2-(3,5-difluorophenyl)acetyl]amino]-2H-pyrrol-3-yl]oxolan-3-yl] N-propan-2-ylcarbamate (CID 177372965) is [(3S,5S)-5-[5-[[2-(3,5-difluorophenyl)acetyl]amino]-2H-pyrrol-3-yl]oxolan-3-yl] N-propan-2-ylcarbamate.
What is the SMILES notation for [(3S,5S)-5-[5-[[2-(3,5-difluorophenyl)acetyl]amino]-2H-pyrrol-3-yl]oxolan-3-yl] N-propan-2-ylcarbamate?
The canonical SMILES for [(3S,5S)-5-[5-[[2-(3,5-difluorophenyl)acetyl]amino]-2H-pyrrol-3-yl]oxolan-3-yl] N-propan-2-ylcarbamate is CC(C)NC(=O)O[C@@H]1CO[C@H](C2=CC(NC(=O)Cc3cc(F)cc(F)c3)=NC2)C1.
What is the InChIKey of [(3S,5S)-5-[5-[[2-(3,5-difluorophenyl)acetyl]amino]-2H-pyrrol-3-yl]oxolan-3-yl] N-propan-2-ylcarbamate?
The InChIKey is MVMSKROSBDIZNR-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H23F2N3O4/c1-11(2)24-20(27)29-16-8-17(28-10-16)13-6-18(23-9-13)25-19(26)5-12-3-14(21)7-15(22)4-12/h3-4,6-7,11,16-17H,5,8-10H2,1-2H3,(H,24,27)(H,23,25,26)/t16-,17-/m0/s1.
What are the key properties of [(3S,5S)-5-[5-[[2-(3,5-difluorophenyl)acetyl]amino]-2H-pyrrol-3-yl]oxolan-3-yl] N-propan-2-ylcarbamate?
[(3S,5S)-5-[5-[[2-(3,5-difluorophenyl)acetyl]amino]-2H-pyrrol-3-yl]oxolan-3-yl] N-propan-2-ylcarbamate has a molecular weight of 407.42 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-5-[5-[[2-(3,5-difluorophenyl)acetyl]amino]-2H-pyrrol-3-yl]oxolan-3-yl] N-propan-2-ylcarbamate is sourced from PubChem (CID 177372965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).