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

C23H30N6O4 — CID 169142792

IUPAC[(3S,5S)-5-[3-[[(3R)-3-anilinopyrrolidine-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@@H](Nc5ccccc5)C4)n[nH]3)C2)CC1
InChIInChI=1S/C23H30N6O4/c1-23(8-9-23)26-22(31)33-17-11-19(32-14-17)18-12-20(28-27-18)25-21(30)29-10-7-16(13-29)24-15-5-3-2-4-6-15/h2-6,12,16-17,19,24H,7-11,13-14H2,1H3,(H,26,31)(H2,25,27,28,30)/t16-,17+,19+/m1/s1
InChIKeyXLSJZRPCIZQEQN-AOIWGVFYSA-N
MW454.53 g/mol
LogP3.24
Rot. Bonds6

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

[(3S,5S)-5-[3-[[(3R)-3-anilinopyrrolidine-1-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate (PubChem CID 169142792) has the molecular formula C23H30N6O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is [(3S,5S)-5-[3-[[(3R)-3-anilinopyrrolidine-1-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate.

Molecular Properties

Compound Name[(3S,5S)-5-[3-[[(3R)-3-anilinopyrrolidine-1-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate
PubChem CID169142792
Molecular FormulaC23H30N6O4
Molecular Weight454.53 g/mol
Exact Mass454.23
IUPAC Name[(3S,5S)-5-[3-[[(3R)-3-anilinopyrrolidine-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@@H](Nc5ccccc5)C4)n[nH]3)C2)CC1
InChIInChI=1S/C23H30N6O4/c1-23(8-9-23)26-22(31)33-17-11-19(32-14-17)18-12-20(28-27-18)25-21(30)29-10-7-16(13-29)24-15-5-3-2-4-6-15/h2-6,12,16-17,19,24H,7-11,13-14H2,1H3,(H,26,31)(H2,25,27,28,30)/t16-,17+,19+/m1/s1
InChIKeyXLSJZRPCIZQEQN-AOIWGVFYSA-N
XLogP3.24
TPSA120.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S,5S)-5-[3-[[(1S,3R)-3-carbamoylcyclopentanecarbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate
CID 170106279
[(3S,5S)-5-[3-[[2-oxo-2-[(3S)-3-pyridin-3-ylpyrrolidin-1-yl]ethyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate
CID 169141710
[(3S,5S)-5-[3-[[(3S)-1,3-dimethyl-5-oxopyrrolidine-3-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate
CID 169141945
[(3S,5S)-5-[3-[[(1S,2S)-2-ethynylcyclopropanecarbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclobutyl)carbamate
CID 170071305
[5-[3-[(7-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl)amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate
CID 164879613
[(3S,5S)-5-(3-benzamido-1H-pyrazol-5-yl)oxolan-3-yl] N-propan-2-ylcarbamate
CID 170071001
[(3R,5R)-5-[3-[[(1S,2S)-2-ethynylcyclopropanecarbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(3-methyloxetan-3-yl)carbamate
CID 170075803
[(3R,5R)-5-[3-[(2-methylpyrazole-3-carbonyl)amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamate
CID 170071239
(1-methylcyclopropyl)-[(3R,5R)-5-[3-[[1-methyl-3-[(1R)-2,2,2-trifluoro-1-methoxyethyl]pyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl]carbamic acid;[(3R,5R)-5-[3-[[1-methyl-3-[(1S)-2,2,2-trifluoro-1-methoxyethyl]pyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate
CID 175931394
[(3S,5S)-5-[3-[[2-(3,5-difluorophenyl)acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate
CID 170070922
[5-[3-[(7,7-dimethyl-5-oxo-6H-pyrrolo[3,4-b]pyridin-2-yl)amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
CID 164880207
[(3S,5S)-5-[3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate
CID 170070997

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-5-[3-[[(3R)-3-anilinopyrrolidine-1-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate?
The IUPAC name of [(3S,5S)-5-[3-[[(3R)-3-anilinopyrrolidine-1-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate (CID 169142792) is [(3S,5S)-5-[3-[[(3R)-3-anilinopyrrolidine-1-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate.
What is the SMILES notation for [(3S,5S)-5-[3-[[(3R)-3-anilinopyrrolidine-1-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate?
The canonical SMILES for [(3S,5S)-5-[3-[[(3R)-3-anilinopyrrolidine-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@@H](Nc5ccccc5)C4)n[nH]3)C2)CC1.
What is the InChIKey of [(3S,5S)-5-[3-[[(3R)-3-anilinopyrrolidine-1-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate?
The InChIKey is XLSJZRPCIZQEQN-AOIWGVFYSA-N. The full InChI is InChI=1S/C23H30N6O4/c1-23(8-9-23)26-22(31)33-17-11-19(32-14-17)18-12-20(28-27-18)25-21(30)29-10-7-16(13-29)24-15-5-3-2-4-6-15/h2-6,12,16-17,19,24H,7-11,13-14H2,1H3,(H,26,31)(H2,25,27,28,30)/t16-,17+,19+/m1/s1.
What are the key properties of [(3S,5S)-5-[3-[[(3R)-3-anilinopyrrolidine-1-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate?
[(3S,5S)-5-[3-[[(3R)-3-anilinopyrrolidine-1-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate has a molecular weight of 454.53 g/mol, XLogP of 3.24, 6 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)-3-anilinopyrrolidine-1-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate is sourced from PubChem (CID 169142792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).