ethyl 3-[4-[(1S,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoate

C30H32Cl2FN3O3 — CID 138471212

IUPACethyl 3-[4-[(1S,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoate
SMILESCCOC(=O)CCc1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2cc(-c3c(Cl)cc(C4CC4)cc3Cl)n[nH]2)c(F)c1
InChIInChI=1S/C30H32Cl2FN3O3/c1-2-38-29(37)8-4-17-3-7-27(25(33)9-17)36-15-20-10-22(36)14-28(20)39-16-21-13-26(35-34-21)30-23(31)11-19(12-24(30)32)18-5-6-18/h3,7,9,11-13,18,20,22,28H,2,4-6,8,10,14-16H2,1H3,(H,34,35)/t20-,22-,28+/m0/s1
InChIKeyYTJZDEKEGHUUAF-IKSSWHGMSA-N
MW572.51 g/mol
LogP7.08
Rot. Bonds10

About ethyl 3-[4-[(1S,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoate

ethyl 3-[4-[(1S,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoate (PubChem CID 138471212) has the molecular formula C30H32Cl2FN3O3 and a molecular weight of 572.51 g/mol. Its IUPAC name is ethyl 3-[4-[(1S,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[(1S,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoate
PubChem CID138471212
Molecular FormulaC30H32Cl2FN3O3
Molecular Weight572.51 g/mol
Exact Mass571.18
IUPAC Nameethyl 3-[4-[(1S,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoate
SMILESCCOC(=O)CCc1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2cc(-c3c(Cl)cc(C4CC4)cc3Cl)n[nH]2)c(F)c1
InChIInChI=1S/C30H32Cl2FN3O3/c1-2-38-29(37)8-4-17-3-7-27(25(33)9-17)36-15-20-10-22(36)14-28(20)39-16-21-13-26(35-34-21)30-23(31)11-19(12-24(30)32)18-5-6-18/h3,7,9,11-13,18,20,22,28H,2,4-6,8,10,14-16H2,1H3,(H,34,35)/t20-,22-,28+/m0/s1
InChIKeyYTJZDEKEGHUUAF-IKSSWHGMSA-N
XLogP7.08
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.51
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[4-[(1S,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(1S,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoate?
The IUPAC name of ethyl 3-[4-[(1S,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoate (CID 138471212) is ethyl 3-[4-[(1S,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[(1S,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[(1S,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoate is CCOC(=O)CCc1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2cc(-c3c(Cl)cc(C4CC4)cc3Cl)n[nH]2)c(F)c1.
What is the InChIKey of ethyl 3-[4-[(1S,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoate?
The InChIKey is YTJZDEKEGHUUAF-IKSSWHGMSA-N. The full InChI is InChI=1S/C30H32Cl2FN3O3/c1-2-38-29(37)8-4-17-3-7-27(25(33)9-17)36-15-20-10-22(36)14-28(20)39-16-21-13-26(35-34-21)30-23(31)11-19(12-24(30)32)18-5-6-18/h3,7,9,11-13,18,20,22,28H,2,4-6,8,10,14-16H2,1H3,(H,34,35)/t20-,22-,28+/m0/s1.
What are the key properties of ethyl 3-[4-[(1S,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoate?
ethyl 3-[4-[(1S,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoate has a molecular weight of 572.51 g/mol, XLogP of 7.08, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[(1S,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoate is sourced from PubChem (CID 138471212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).