[(3S,5S)-5-[3-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate

C21H25F3N6O5 — CID 169141794

IUPAC[(3S,5S)-5-[3-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
SMILESCn1nc(COCC(F)(F)F)cc1C(=O)Nc1cc([C@@H]2C[C@H](OC(=O)NC34CC(C3)C4)CO2)[nH]n1
InChIInChI=1S/C21H25F3N6O5/c1-30-15(2-12(29-30)8-33-10-21(22,23)24)18(31)25-17-4-14(27-28-17)16-3-13(9-34-16)35-19(32)26-20-5-11(6-20)7-20/h2,4,11,13,16H,3,5-10H2,1H3,(H,26,32)(H2,25,27,28,31)/t11?,13-,16-,20?/m0/s1
InChIKeyIYSPJASQSPWFGG-FYPQFDAFSA-N
MW498.46 g/mol
LogP2.58
Rot. Bonds8

About [(3S,5S)-5-[3-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate

[(3S,5S)-5-[3-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate (PubChem CID 169141794) has the molecular formula C21H25F3N6O5 and a molecular weight of 498.46 g/mol. Its IUPAC name is [(3S,5S)-5-[3-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate.

Molecular Properties

Compound Name[(3S,5S)-5-[3-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
PubChem CID169141794
Molecular FormulaC21H25F3N6O5
Molecular Weight498.46 g/mol
Exact Mass498.18
IUPAC Name[(3S,5S)-5-[3-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
SMILESCn1nc(COCC(F)(F)F)cc1C(=O)Nc1cc([C@@H]2C[C@H](OC(=O)NC34CC(C3)C4)CO2)[nH]n1
InChIInChI=1S/C21H25F3N6O5/c1-30-15(2-12(29-30)8-33-10-21(22,23)24)18(31)25-17-4-14(27-28-17)16-3-13(9-34-16)35-19(32)26-20-5-11(6-20)7-20/h2,4,11,13,16H,3,5-10H2,1H3,(H,26,32)(H2,25,27,28,31)/t11?,13-,16-,20?/m0/s1
InChIKeyIYSPJASQSPWFGG-FYPQFDAFSA-N
XLogP2.58
TPSA132.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.46
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(3S,5S)-5-[3-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-5-[3-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?
The IUPAC name of [(3S,5S)-5-[3-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate (CID 169141794) is [(3S,5S)-5-[3-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate.
What is the SMILES notation for [(3S,5S)-5-[3-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?
The canonical SMILES for [(3S,5S)-5-[3-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate is Cn1nc(COCC(F)(F)F)cc1C(=O)Nc1cc([C@@H]2C[C@H](OC(=O)NC34CC(C3)C4)CO2)[nH]n1.
What is the InChIKey of [(3S,5S)-5-[3-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?
The InChIKey is IYSPJASQSPWFGG-FYPQFDAFSA-N. The full InChI is InChI=1S/C21H25F3N6O5/c1-30-15(2-12(29-30)8-33-10-21(22,23)24)18(31)25-17-4-14(27-28-17)16-3-13(9-34-16)35-19(32)26-20-5-11(6-20)7-20/h2,4,11,13,16H,3,5-10H2,1H3,(H,26,32)(H2,25,27,28,31)/t11?,13-,16-,20?/m0/s1.
What are the key properties of [(3S,5S)-5-[3-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?
[(3S,5S)-5-[3-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate has a molecular weight of 498.46 g/mol, XLogP of 2.58, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-5-[3-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate is sourced from PubChem (CID 169141794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).