[(3S,5S)-5-[3-[[(3S)-1-(2-fluorophenyl)pyrrolidine-3-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate

C23H28FN5O4 — CID 169141641

IUPAC[(3S,5S)-5-[3-[[(3S)-1-(2-fluorophenyl)pyrrolidine-3-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate
SMILESCC1(NC(=O)O[C@@H]2CO[C@H](c3cc(NC(=O)[C@H]4CCN(c5ccccc5F)C4)n[nH]3)C2)CC1
InChIInChI=1S/C23H28FN5O4/c1-23(7-8-23)26-22(31)33-15-10-19(32-13-15)17-11-20(28-27-17)25-21(30)14-6-9-29(12-14)18-5-3-2-4-16(18)24/h2-5,11,14-15,19H,6-10,12-13H2,1H3,(H,26,31)(H2,25,27,28,30)/t14-,15-,19-/m0/s1
InChIKeyZHMZVMUFDXYUAJ-DOXZYTNZSA-N
MW457.51 g/mol
LogP3.12
Rot. Bonds6

About [(3S,5S)-5-[3-[[(3S)-1-(2-fluorophenyl)pyrrolidine-3-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate

[(3S,5S)-5-[3-[[(3S)-1-(2-fluorophenyl)pyrrolidine-3-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate (PubChem CID 169141641) has the molecular formula C23H28FN5O4 and a molecular weight of 457.51 g/mol. Its IUPAC name is [(3S,5S)-5-[3-[[(3S)-1-(2-fluorophenyl)pyrrolidine-3-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate.

Molecular Properties

Compound Name[(3S,5S)-5-[3-[[(3S)-1-(2-fluorophenyl)pyrrolidine-3-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate
PubChem CID169141641
Molecular FormulaC23H28FN5O4
Molecular Weight457.51 g/mol
Exact Mass457.21
IUPAC Name[(3S,5S)-5-[3-[[(3S)-1-(2-fluorophenyl)pyrrolidine-3-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate
SMILESCC1(NC(=O)O[C@@H]2CO[C@H](c3cc(NC(=O)[C@H]4CCN(c5ccccc5F)C4)n[nH]3)C2)CC1
InChIInChI=1S/C23H28FN5O4/c1-23(7-8-23)26-22(31)33-15-10-19(32-13-15)17-11-20(28-27-17)25-21(30)14-6-9-29(12-14)18-5-3-2-4-16(18)24/h2-5,11,14-15,19H,6-10,12-13H2,1H3,(H,26,31)(H2,25,27,28,30)/t14-,15-,19-/m0/s1
InChIKeyZHMZVMUFDXYUAJ-DOXZYTNZSA-N
XLogP3.12
TPSA108.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(3S,5S)-5-[3-[[(3S)-1-(2-fluorophenyl)pyrrolidine-3-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-5-[3-[[(3S)-1-(2-fluorophenyl)pyrrolidine-3-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate?
The IUPAC name of [(3S,5S)-5-[3-[[(3S)-1-(2-fluorophenyl)pyrrolidine-3-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate (CID 169141641) is [(3S,5S)-5-[3-[[(3S)-1-(2-fluorophenyl)pyrrolidine-3-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate.
What is the SMILES notation for [(3S,5S)-5-[3-[[(3S)-1-(2-fluorophenyl)pyrrolidine-3-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate?
The canonical SMILES for [(3S,5S)-5-[3-[[(3S)-1-(2-fluorophenyl)pyrrolidine-3-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate is CC1(NC(=O)O[C@@H]2CO[C@H](c3cc(NC(=O)[C@H]4CCN(c5ccccc5F)C4)n[nH]3)C2)CC1.
What is the InChIKey of [(3S,5S)-5-[3-[[(3S)-1-(2-fluorophenyl)pyrrolidine-3-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate?
The InChIKey is ZHMZVMUFDXYUAJ-DOXZYTNZSA-N. The full InChI is InChI=1S/C23H28FN5O4/c1-23(7-8-23)26-22(31)33-15-10-19(32-13-15)17-11-20(28-27-17)25-21(30)14-6-9-29(12-14)18-5-3-2-4-16(18)24/h2-5,11,14-15,19H,6-10,12-13H2,1H3,(H,26,31)(H2,25,27,28,30)/t14-,15-,19-/m0/s1.
What are the key properties of [(3S,5S)-5-[3-[[(3S)-1-(2-fluorophenyl)pyrrolidine-3-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate?
[(3S,5S)-5-[3-[[(3S)-1-(2-fluorophenyl)pyrrolidine-3-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate has a molecular weight of 457.51 g/mol, XLogP of 3.12, 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-[[(3S)-1-(2-fluorophenyl)pyrrolidine-3-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate is sourced from PubChem (CID 169141641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).