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

C30H32ClF2N3O3 — CID 138471204

IUPACethyl 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
SMILESCCOC(=O)CCc1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2[nH]nc(-c3c(F)cccc3Cl)c2C2CC2)c(F)c1
InChIInChI=1S/C30H32ClF2N3O3/c1-2-38-27(37)11-7-17-6-10-25(23(33)12-17)36-15-19-13-20(36)14-26(19)39-16-24-28(18-8-9-18)30(35-34-24)29-21(31)4-3-5-22(29)32/h3-6,10,12,18-20,26H,2,7-9,11,13-16H2,1H3,(H,34,35)/t19-,20-,26+/m0/s1
InChIKeyMRZQTXKFTULJKQ-CUVVAGTFSA-N
MW556.05 g/mol
LogP6.57
Rot. Bonds10

About 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

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 (PubChem CID 138471204) has the molecular formula C30H32ClF2N3O3 and a molecular weight of 556.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID138471204
Molecular FormulaC30H32ClF2N3O3
Molecular Weight556.05 g/mol
Exact Mass555.21
IUPAC Nameethyl 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
SMILESCCOC(=O)CCc1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2[nH]nc(-c3c(F)cccc3Cl)c2C2CC2)c(F)c1
InChIInChI=1S/C30H32ClF2N3O3/c1-2-38-27(37)11-7-17-6-10-25(23(33)12-17)36-15-19-13-20(36)14-26(19)39-16-24-28(18-8-9-18)30(35-34-24)29-21(31)4-3-5-22(29)32/h3-6,10,12,18-20,26H,2,7-9,11,13-16H2,1H3,(H,34,35)/t19-,20-,26+/m0/s1
InChIKeyMRZQTXKFTULJKQ-CUVVAGTFSA-N
XLogP6.57
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.05
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CCc1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2[nH]nc(-c3c(F)cccc3Cl)c2C2CC2)c(F)c1.
What is the InChIKey of 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?
The InChIKey is MRZQTXKFTULJKQ-CUVVAGTFSA-N. The full InChI is InChI=1S/C30H32ClF2N3O3/c1-2-38-27(37)11-7-17-6-10-25(23(33)12-17)36-15-19-13-20(36)14-26(19)39-16-24-28(18-8-9-18)30(35-34-24)29-21(31)4-3-5-22(29)32/h3-6,10,12,18-20,26H,2,7-9,11,13-16H2,1H3,(H,34,35)/t19-,20-,26+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 556.05 g/mol, XLogP of 6.57, 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-chloro-6-fluorophenyl)-4-cyclopropyl-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoate is sourced from PubChem (CID 138471204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).