N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3,5-difluorophenyl]-5-ethyl-2-pyrazol-1-yl-1,3-oxazole-4-carboxamide

C21H20F2N4O3 — CID 171579629

IUPACN-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3,5-difluorophenyl]-5-ethyl-2-pyrazol-1-yl-1,3-oxazole-4-carboxamide
SMILESCCc1oc(-n2cccn2)nc1C(=O)Nc1cc(F)c(OC2CC3C[C@H]3C2)c(F)c1
InChIInChI=1S/C21H20F2N4O3/c1-2-17-18(26-21(30-17)27-5-3-4-24-27)20(28)25-13-9-15(22)19(16(23)10-13)29-14-7-11-6-12(11)8-14/h3-5,9-12,14H,2,6-8H2,1H3,(H,25,28)/t11-,12?,14?/m0/s1
InChIKeyZBRQMCMUVOYMJP-DCBWTQNWSA-N
MW414.41 g/mol
LogP4.13
Rot. Bonds6

About N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3,5-difluorophenyl]-5-ethyl-2-pyrazol-1-yl-1,3-oxazole-4-carboxamide

N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3,5-difluorophenyl]-5-ethyl-2-pyrazol-1-yl-1,3-oxazole-4-carboxamide (PubChem CID 171579629) has the molecular formula C21H20F2N4O3 and a molecular weight of 414.41 g/mol. Its IUPAC name is N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3,5-difluorophenyl]-5-ethyl-2-pyrazol-1-yl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3,5-difluorophenyl]-5-ethyl-2-pyrazol-1-yl-1,3-oxazole-4-carboxamide
PubChem CID171579629
Molecular FormulaC21H20F2N4O3
Molecular Weight414.41 g/mol
Exact Mass414.15
IUPAC NameN-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3,5-difluorophenyl]-5-ethyl-2-pyrazol-1-yl-1,3-oxazole-4-carboxamide
SMILESCCc1oc(-n2cccn2)nc1C(=O)Nc1cc(F)c(OC2CC3C[C@H]3C2)c(F)c1
InChIInChI=1S/C21H20F2N4O3/c1-2-17-18(26-21(30-17)27-5-3-4-24-27)20(28)25-13-9-15(22)19(16(23)10-13)29-14-7-11-6-12(11)8-14/h3-5,9-12,14H,2,6-8H2,1H3,(H,25,28)/t11-,12?,14?/m0/s1
InChIKeyZBRQMCMUVOYMJP-DCBWTQNWSA-N
XLogP4.13
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3,5-difluorophenyl]-5-ethyl-2-pyrazol-1-yl-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3,5-difluorophenyl]-5-ethyl-2-pyrazol-1-yl-1,3-oxazole-4-carboxamide (CID 171579629) is N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3,5-difluorophenyl]-5-ethyl-2-pyrazol-1-yl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3,5-difluorophenyl]-5-ethyl-2-pyrazol-1-yl-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3,5-difluorophenyl]-5-ethyl-2-pyrazol-1-yl-1,3-oxazole-4-carboxamide is CCc1oc(-n2cccn2)nc1C(=O)Nc1cc(F)c(OC2CC3C[C@H]3C2)c(F)c1.
What is the InChIKey of N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3,5-difluorophenyl]-5-ethyl-2-pyrazol-1-yl-1,3-oxazole-4-carboxamide?
The InChIKey is ZBRQMCMUVOYMJP-DCBWTQNWSA-N. The full InChI is InChI=1S/C21H20F2N4O3/c1-2-17-18(26-21(30-17)27-5-3-4-24-27)20(28)25-13-9-15(22)19(16(23)10-13)29-14-7-11-6-12(11)8-14/h3-5,9-12,14H,2,6-8H2,1H3,(H,25,28)/t11-,12?,14?/m0/s1.
What are the key properties of N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3,5-difluorophenyl]-5-ethyl-2-pyrazol-1-yl-1,3-oxazole-4-carboxamide?
N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3,5-difluorophenyl]-5-ethyl-2-pyrazol-1-yl-1,3-oxazole-4-carboxamide has a molecular weight of 414.41 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxy]-3,5-difluorophenyl]-5-ethyl-2-pyrazol-1-yl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 171579629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).