ethyl 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]propanoate

C31H35ClFN3O3 — CID 138485902

IUPACethyl 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]propanoate
SMILESCCOC(=O)CCc1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(C3CC3)cnn2-c2c(C)cccc2Cl)c(F)c1
InChIInChI=1S/C31H35ClFN3O3/c1-3-38-30(37)12-8-20-7-11-27(26(33)13-20)35-17-22-14-23(35)15-29(22)39-18-28-24(21-9-10-21)16-34-36(28)31-19(2)5-4-6-25(31)32/h4-7,11,13,16,21-23,29H,3,8-10,12,14-15,17-18H2,1-2H3/t22-,23-,29+/m0/s1
InChIKeyMRPZUCQTHBILKR-SBZVUBOMSA-N
MW552.09 g/mol
LogP6.53
Rot. Bonds10

About ethyl 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]propanoate

ethyl 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]propanoate (PubChem CID 138485902) has the molecular formula C31H35ClFN3O3 and a molecular weight of 552.09 g/mol. Its IUPAC name is ethyl 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]propanoate.

Molecular Properties

Compound Nameethyl 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]propanoate
PubChem CID138485902
Molecular FormulaC31H35ClFN3O3
Molecular Weight552.09 g/mol
Exact Mass551.24
IUPAC Nameethyl 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]propanoate
SMILESCCOC(=O)CCc1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(C3CC3)cnn2-c2c(C)cccc2Cl)c(F)c1
InChIInChI=1S/C31H35ClFN3O3/c1-3-38-30(37)12-8-20-7-11-27(26(33)13-20)35-17-22-14-23(35)15-29(22)39-18-28-24(21-9-10-21)16-34-36(28)31-19(2)5-4-6-25(31)32/h4-7,11,13,16,21-23,29H,3,8-10,12,14-15,17-18H2,1-2H3/t22-,23-,29+/m0/s1
InChIKeyMRPZUCQTHBILKR-SBZVUBOMSA-N
XLogP6.53
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.09
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 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]propanoate with MolForge

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Related Compounds

ethyl 3-[3-fluoro-4-[(1S,4R,5R)-5-hydroxy-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoate
CID 166880659
fluoromethane;methyl 3-[4-[5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]cyclobutane-1-carboxylate
CID 142545448
4-[4-[(1S,4S,5R)-5-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]-1-(oxan-4-ylsulfonyl)butan-2-one
CID 153224850
1-[5-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-(oxan-4-ylsulfonyl)ethanone
CID 163431114
methyl 2-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]acetate
CID 139364910
3-[4-[(1S,4S,5R)-5-[[3-(4-cyclopropyl-2,6-dimethylphenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid
CID 138471170
[3-[4-[(1S,4S,5R)-5-[[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoylamino]methanesulfinic acid
CID 139345211
(1S,4S,5R)-5-[[1-(2-chloro-6-fluorophenyl)-4-cyclopropylpyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptane
CID 138485838
3-[3-cyano-4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoic acid
CID 134284707
methyl 3-[4-[(1S,4S,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]propanoate
CID 175693235
(3S)-3-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]cyclohexan-1-one
CID 175126722
4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-N-hydroxy-3-methylbenzamide
CID 139345286

Frequently Asked Questions

What is the IUPAC name of ethyl 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]propanoate?
The IUPAC name of ethyl 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]propanoate (CID 138485902) is ethyl 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]propanoate.
What is the SMILES notation for ethyl 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]propanoate?
The canonical SMILES for ethyl 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]propanoate is CCOC(=O)CCc1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(C3CC3)cnn2-c2c(C)cccc2Cl)c(F)c1.
What is the InChIKey of ethyl 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]propanoate?
The InChIKey is MRPZUCQTHBILKR-SBZVUBOMSA-N. The full InChI is InChI=1S/C31H35ClFN3O3/c1-3-38-30(37)12-8-20-7-11-27(26(33)13-20)35-17-22-14-23(35)15-29(22)39-18-28-24(21-9-10-21)16-34-36(28)31-19(2)5-4-6-25(31)32/h4-7,11,13,16,21-23,29H,3,8-10,12,14-15,17-18H2,1-2H3/t22-,23-,29+/m0/s1.
What are the key properties of ethyl 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]propanoate?
ethyl 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]propanoate has a molecular weight of 552.09 g/mol, XLogP of 6.53, 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-(2-chloro-6-methylphenyl)-4-cyclopropylpyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoate is sourced from PubChem (CID 138485902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).