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

C30H32Cl2FN3O3 — CID 138471205

IUPACethyl 3-[4-[(1S,4S,5R)-5-[[1-cyclopropyl-4-(2,6-dichlorophenyl)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]3OCc2c(-c3c(Cl)cccc3Cl)cnn2C2CC2)c(F)c1
InChIInChI=1S/C30H32Cl2FN3O3/c1-2-38-29(37)11-7-18-6-10-26(25(33)12-18)35-16-19-13-21(35)14-28(19)39-17-27-22(15-34-36(27)20-8-9-20)30-23(31)4-3-5-24(30)32/h3-6,10,12,15,19-21,28H,2,7-9,11,13-14,16-17H2,1H3/t19-,21-,28+/m0/s1
InChIKeyKYZHMVWQMUMIQE-BDHWGLMFSA-N
MW572.51 g/mol
LogP7.01
Rot. Bonds10

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

ethyl 3-[4-[(1S,4S,5R)-5-[[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoate (PubChem CID 138471205) 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-[[1-cyclopropyl-4-(2,6-dichlorophenyl)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-[[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoate
PubChem CID138471205
Molecular FormulaC30H32Cl2FN3O3
Molecular Weight572.51 g/mol
Exact Mass571.18
IUPAC Nameethyl 3-[4-[(1S,4S,5R)-5-[[1-cyclopropyl-4-(2,6-dichlorophenyl)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]3OCc2c(-c3c(Cl)cccc3Cl)cnn2C2CC2)c(F)c1
InChIInChI=1S/C30H32Cl2FN3O3/c1-2-38-29(37)11-7-18-6-10-26(25(33)12-18)35-16-19-13-21(35)14-28(19)39-17-27-22(15-34-36(27)20-8-9-20)30-23(31)4-3-5-24(30)32/h3-6,10,12,15,19-21,28H,2,7-9,11,13-14,16-17H2,1H3/t19-,21-,28+/m0/s1
InChIKeyKYZHMVWQMUMIQE-BDHWGLMFSA-N
XLogP7.01
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.51
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 4-[(1S,4S,5R)-5-[[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoate
CID 138471107
methyl 4-[(1S,4S,5R)-5-[[3-cyclopropyl-4-(2,6-dichlorophenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoate
CID 138471108
4-[(1S,4S,5R)-5-[[1-(2-chloro-6-methylphenyl)-4-cyclopropylpyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid
CID 138471119
3-[4-[(1S,4S,5R)-5-[[1-(2-chloro-6-fluorophenyl)-4-cyclopropylpyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid
CID 138471129
3-[4-[(1S,4S,5R)-5-[[3-(2-chloro-6-fluorophenyl)-4-cyclopropyl-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid
CID 138471132
4-[(1S,4S,5R)-5-[[1-(2-chloro-6-fluorophenyl)-4-cyclopropylpyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid
CID 138471134
4-[(1S,4S,5R)-5-[[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoic acid
CID 138471138
methyl 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]cyclobutane-1-carboxylate
CID 138471143
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]propanoic acid
CID 138471153
3-[4-[(1S,4S,5R)-5-[[1-(2-chloro-6-methylphenyl)-4-cyclopropylpyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid
CID 138471172
3-[4-[(1S,4S,5R)-5-[[3-(2-chloro-6-methylphenyl)-4-cyclopropyl-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid
CID 138471175
ethyl 3-[4-[(1S,4S,5R)-5-[[3-(2-chloro-6-fluorophenyl)-4-cyclopropyl-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoate
CID 138471204

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(1S,4S,5R)-5-[[1-cyclopropyl-4-(2,6-dichlorophenyl)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-[[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoate (CID 138471205) is ethyl 3-[4-[(1S,4S,5R)-5-[[1-cyclopropyl-4-(2,6-dichlorophenyl)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-[[1-cyclopropyl-4-(2,6-dichlorophenyl)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-[[1-cyclopropyl-4-(2,6-dichlorophenyl)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]3OCc2c(-c3c(Cl)cccc3Cl)cnn2C2CC2)c(F)c1.
What is the InChIKey of ethyl 3-[4-[(1S,4S,5R)-5-[[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoate?
The InChIKey is KYZHMVWQMUMIQE-BDHWGLMFSA-N. The full InChI is InChI=1S/C30H32Cl2FN3O3/c1-2-38-29(37)11-7-18-6-10-26(25(33)12-18)35-16-19-13-21(35)14-28(19)39-17-27-22(15-34-36(27)20-8-9-20)30-23(31)4-3-5-24(30)32/h3-6,10,12,15,19-21,28H,2,7-9,11,13-14,16-17H2,1H3/t19-,21-,28+/m0/s1.
What are the key properties of ethyl 3-[4-[(1S,4S,5R)-5-[[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoate?
ethyl 3-[4-[(1S,4S,5R)-5-[[1-cyclopropyl-4-(2,6-dichlorophenyl)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 7.01, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[(1S,4S,5R)-5-[[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoate is sourced from PubChem (CID 138471205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).