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

C27H26Cl2FN3O3 — CID 138471108

IUPACmethyl 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
SMILESCOC(=O)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2[nH]nc(C3CC3)c2-c2c(Cl)cccc2Cl)cc1F
InChIInChI=1S/C27H26Cl2FN3O3/c1-35-27(34)18-8-7-16(10-21(18)30)33-12-15-9-17(33)11-23(15)36-13-22-25(26(32-31-22)14-5-6-14)24-19(28)3-2-4-20(24)29/h2-4,7-8,10,14-15,17,23H,5-6,9,11-13H2,1H3,(H,31,32)/t15-,17-,23+/m0/s1
InChIKeyCIVYEKWWLNNGKY-WSZRMNBISA-N
MW530.43 g/mol
LogP6.37
Rot. Bonds7

About 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

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 (PubChem CID 138471108) has the molecular formula C27H26Cl2FN3O3 and a molecular weight of 530.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID138471108
Molecular FormulaC27H26Cl2FN3O3
Molecular Weight530.43 g/mol
Exact Mass529.13
IUPAC Namemethyl 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
SMILESCOC(=O)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2[nH]nc(C3CC3)c2-c2c(Cl)cccc2Cl)cc1F
InChIInChI=1S/C27H26Cl2FN3O3/c1-35-27(34)18-8-7-16(10-21(18)30)33-12-15-9-17(33)11-23(15)36-13-22-25(26(32-31-22)14-5-6-14)24-19(28)3-2-4-20(24)29/h2-4,7-8,10,14-15,17,23H,5-6,9,11-13H2,1H3,(H,31,32)/t15-,17-,23+/m0/s1
InChIKeyCIVYEKWWLNNGKY-WSZRMNBISA-N
XLogP6.37
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.43
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2[nH]nc(C3CC3)c2-c2c(Cl)cccc2Cl)cc1F.
What is the InChIKey of 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?
The InChIKey is CIVYEKWWLNNGKY-WSZRMNBISA-N. The full InChI is InChI=1S/C27H26Cl2FN3O3/c1-35-27(34)18-8-7-16(10-21(18)30)33-12-15-9-17(33)11-23(15)36-13-22-25(26(32-31-22)14-5-6-14)24-19(28)3-2-4-20(24)29/h2-4,7-8,10,14-15,17,23H,5-6,9,11-13H2,1H3,(H,31,32)/t15-,17-,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 530.43 g/mol, XLogP of 6.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138471108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).