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

C24H30FN5O5 — CID 170105936

IUPAC[(3R,5R)-5-[3-[[(3S)-3-[(2-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-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)N4CC[C@@](O)(Cc5ccccc5F)C4)n[nH]3)C2)CC1
InChIInChI=1S/C24H30FN5O5/c1-23(6-7-23)27-22(32)35-16-10-19(34-13-16)18-11-20(29-28-18)26-21(31)30-9-8-24(33,14-30)12-15-4-2-3-5-17(15)25/h2-5,11,16,19,33H,6-10,12-14H2,1H3,(H,27,32)(H2,26,28,29,31)/t16-,19-,24-/m1/s1
InChIKeyXVIAQMKDVOLBAL-SWWFSWNPSA-N
MW487.53 g/mol
LogP2.87
Rot. Bonds6

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

[(3R,5R)-5-[3-[[(3S)-3-[(2-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate (PubChem CID 170105936) has the molecular formula C24H30FN5O5 and a molecular weight of 487.53 g/mol. Its IUPAC name is [(3R,5R)-5-[3-[[(3S)-3-[(2-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate.

Molecular Properties

Compound Name[(3R,5R)-5-[3-[[(3S)-3-[(2-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate
PubChem CID170105936
Molecular FormulaC24H30FN5O5
Molecular Weight487.53 g/mol
Exact Mass487.22
IUPAC Name[(3R,5R)-5-[3-[[(3S)-3-[(2-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-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)N4CC[C@@](O)(Cc5ccccc5F)C4)n[nH]3)C2)CC1
InChIInChI=1S/C24H30FN5O5/c1-23(6-7-23)27-22(32)35-16-10-19(34-13-16)18-11-20(29-28-18)26-21(31)30-9-8-24(33,14-30)12-15-4-2-3-5-17(15)25/h2-5,11,16,19,33H,6-10,12-14H2,1H3,(H,27,32)(H2,26,28,29,31)/t16-,19-,24-/m1/s1
InChIKeyXVIAQMKDVOLBAL-SWWFSWNPSA-N
XLogP2.87
TPSA128.81 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-5-[3-[[(3S)-3-[(2-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate?
The IUPAC name of [(3R,5R)-5-[3-[[(3S)-3-[(2-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate (CID 170105936) is [(3R,5R)-5-[3-[[(3S)-3-[(2-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate.
What is the SMILES notation for [(3R,5R)-5-[3-[[(3S)-3-[(2-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate?
The canonical SMILES for [(3R,5R)-5-[3-[[(3S)-3-[(2-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-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)N4CC[C@@](O)(Cc5ccccc5F)C4)n[nH]3)C2)CC1.
What is the InChIKey of [(3R,5R)-5-[3-[[(3S)-3-[(2-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate?
The InChIKey is XVIAQMKDVOLBAL-SWWFSWNPSA-N. The full InChI is InChI=1S/C24H30FN5O5/c1-23(6-7-23)27-22(32)35-16-10-19(34-13-16)18-11-20(29-28-18)26-21(31)30-9-8-24(33,14-30)12-15-4-2-3-5-17(15)25/h2-5,11,16,19,33H,6-10,12-14H2,1H3,(H,27,32)(H2,26,28,29,31)/t16-,19-,24-/m1/s1.
What are the key properties of [(3R,5R)-5-[3-[[(3S)-3-[(2-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate?
[(3R,5R)-5-[3-[[(3S)-3-[(2-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate has a molecular weight of 487.53 g/mol, XLogP of 2.87, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-5-[3-[[(3S)-3-[(2-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate is sourced from PubChem (CID 170105936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).