[(3S,5S)-5-[3-[[(3R)-6-fluoro-1,2,3,4-tetrahydroquinoline-3-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate

C22H26FN5O4 — CID 169141892

IUPAC[(3S,5S)-5-[3-[[(3R)-6-fluoro-1,2,3,4-tetrahydroquinoline-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]4CNc5ccc(F)cc5C4)n[nH]3)C2)CC1
InChIInChI=1S/C22H26FN5O4/c1-22(4-5-22)26-21(30)32-15-8-18(31-11-15)17-9-19(28-27-17)25-20(29)13-6-12-7-14(23)2-3-16(12)24-10-13/h2-3,7,9,13,15,18,24H,4-6,8,10-11H2,1H3,(H,26,30)(H2,25,27,28,29)/t13-,15+,18+/m1/s1
InChIKeyJQBXAOSKOJOYIY-XUWXXGDYSA-N
MW443.48 g/mol
LogP2.88
Rot. Bonds5

About [(3S,5S)-5-[3-[[(3R)-6-fluoro-1,2,3,4-tetrahydroquinoline-3-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate

[(3S,5S)-5-[3-[[(3R)-6-fluoro-1,2,3,4-tetrahydroquinoline-3-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate (PubChem CID 169141892) has the molecular formula C22H26FN5O4 and a molecular weight of 443.48 g/mol. Its IUPAC name is [(3S,5S)-5-[3-[[(3R)-6-fluoro-1,2,3,4-tetrahydroquinoline-3-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate.

Molecular Properties

Compound Name[(3S,5S)-5-[3-[[(3R)-6-fluoro-1,2,3,4-tetrahydroquinoline-3-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate
PubChem CID169141892
Molecular FormulaC22H26FN5O4
Molecular Weight443.48 g/mol
Exact Mass443.20
IUPAC Name[(3S,5S)-5-[3-[[(3R)-6-fluoro-1,2,3,4-tetrahydroquinoline-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]4CNc5ccc(F)cc5C4)n[nH]3)C2)CC1
InChIInChI=1S/C22H26FN5O4/c1-22(4-5-22)26-21(30)32-15-8-18(31-11-15)17-9-19(28-27-17)25-20(29)13-6-12-7-14(23)2-3-16(12)24-10-13/h2-3,7,9,13,15,18,24H,4-6,8,10-11H2,1H3,(H,26,30)(H2,25,27,28,29)/t13-,15+,18+/m1/s1
InChIKeyJQBXAOSKOJOYIY-XUWXXGDYSA-N
XLogP2.88
TPSA117.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-5-[3-[[(3R)-6-fluoro-1,2,3,4-tetrahydroquinoline-3-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate?
The IUPAC name of [(3S,5S)-5-[3-[[(3R)-6-fluoro-1,2,3,4-tetrahydroquinoline-3-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate (CID 169141892) is [(3S,5S)-5-[3-[[(3R)-6-fluoro-1,2,3,4-tetrahydroquinoline-3-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate.
What is the SMILES notation for [(3S,5S)-5-[3-[[(3R)-6-fluoro-1,2,3,4-tetrahydroquinoline-3-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate?
The canonical SMILES for [(3S,5S)-5-[3-[[(3R)-6-fluoro-1,2,3,4-tetrahydroquinoline-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]4CNc5ccc(F)cc5C4)n[nH]3)C2)CC1.
What is the InChIKey of [(3S,5S)-5-[3-[[(3R)-6-fluoro-1,2,3,4-tetrahydroquinoline-3-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate?
The InChIKey is JQBXAOSKOJOYIY-XUWXXGDYSA-N. The full InChI is InChI=1S/C22H26FN5O4/c1-22(4-5-22)26-21(30)32-15-8-18(31-11-15)17-9-19(28-27-17)25-20(29)13-6-12-7-14(23)2-3-16(12)24-10-13/h2-3,7,9,13,15,18,24H,4-6,8,10-11H2,1H3,(H,26,30)(H2,25,27,28,29)/t13-,15+,18+/m1/s1.
What are the key properties of [(3S,5S)-5-[3-[[(3R)-6-fluoro-1,2,3,4-tetrahydroquinoline-3-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate?
[(3S,5S)-5-[3-[[(3R)-6-fluoro-1,2,3,4-tetrahydroquinoline-3-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate has a molecular weight of 443.48 g/mol, XLogP of 2.88, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-5-[3-[[(3R)-6-fluoro-1,2,3,4-tetrahydroquinoline-3-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate is sourced from PubChem (CID 169141892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).