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

C21H25F3N6O5 — CID 169141470

IUPAC[(3S,5S)-5-[3-[[1-methyl-3-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
SMILESC[C@@H](Oc1cc(C(=O)Nc2cc([C@@H]3C[C@H](OC(=O)NC45CC(C4)C5)CO3)[nH]n2)n(C)n1)C(F)(F)F
InChIInChI=1S/C21H25F3N6O5/c1-10(21(22,23)24)34-17-5-14(30(2)29-17)18(31)25-16-4-13(27-28-16)15-3-12(9-33-15)35-19(32)26-20-6-11(7-20)8-20/h4-5,10-12,15H,3,6-9H2,1-2H3,(H,26,32)(H2,25,27,28,31)/t10-,11?,12+,15+,20?/m1/s1
InChIKeyRVOYSUDWSRHBMO-QIEQWGPPSA-N
MW498.46 g/mol
LogP2.83
Rot. Bonds7

About [(3S,5S)-5-[3-[[1-methyl-3-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrazole-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-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate (PubChem CID 169141470) 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-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrazole-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-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
PubChem CID169141470
Molecular FormulaC21H25F3N6O5
Molecular Weight498.46 g/mol
Exact Mass498.18
IUPAC Name[(3S,5S)-5-[3-[[1-methyl-3-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
SMILESC[C@@H](Oc1cc(C(=O)Nc2cc([C@@H]3C[C@H](OC(=O)NC45CC(C4)C5)CO3)[nH]n2)n(C)n1)C(F)(F)F
InChIInChI=1S/C21H25F3N6O5/c1-10(21(22,23)24)34-17-5-14(30(2)29-17)18(31)25-16-4-13(27-28-16)15-3-12(9-33-15)35-19(32)26-20-6-11(7-20)8-20/h4-5,10-12,15H,3,6-9H2,1-2H3,(H,26,32)(H2,25,27,28,31)/t10-,11?,12+,15+,20?/m1/s1
InChIKeyRVOYSUDWSRHBMO-QIEQWGPPSA-N
XLogP2.83
TPSA132.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.46
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-5-[3-[[1-methyl-3-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrazole-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-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate (CID 169141470) is [(3S,5S)-5-[3-[[1-methyl-3-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrazole-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-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrazole-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-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate is C[C@@H](Oc1cc(C(=O)Nc2cc([C@@H]3C[C@H](OC(=O)NC45CC(C4)C5)CO3)[nH]n2)n(C)n1)C(F)(F)F.
What is the InChIKey of [(3S,5S)-5-[3-[[1-methyl-3-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?
The InChIKey is RVOYSUDWSRHBMO-QIEQWGPPSA-N. The full InChI is InChI=1S/C21H25F3N6O5/c1-10(21(22,23)24)34-17-5-14(30(2)29-17)18(31)25-16-4-13(27-28-16)15-3-12(9-33-15)35-19(32)26-20-6-11(7-20)8-20/h4-5,10-12,15H,3,6-9H2,1-2H3,(H,26,32)(H2,25,27,28,31)/t10-,11?,12+,15+,20?/m1/s1.
What are the key properties of [(3S,5S)-5-[3-[[1-methyl-3-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrazole-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-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrazole-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 2.83, 7 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-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate is sourced from PubChem (CID 169141470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).