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

C31H32Cl2FN3O3 — CID 138471143

IUPACmethyl 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
SMILESCOC(=O)C1CC(c2ccc(N3C[C@@H]4C[C@H]3C[C@H]4OCc3cc(-c4c(Cl)cc(C5CC5)cc4Cl)n[nH]3)c(F)c2)C1
InChIInChI=1S/C31H32Cl2FN3O3/c1-39-31(38)20-6-18(7-20)17-4-5-28(26(34)11-17)37-14-21-8-23(37)13-29(21)40-15-22-12-27(36-35-22)30-24(32)9-19(10-25(30)33)16-2-3-16/h4-5,9-12,16,18,20-21,23,29H,2-3,6-8,13-15H2,1H3,(H,35,36)/t18?,20?,21-,23-,29+/m0/s1
InChIKeyQIWVUQSZNPYZRT-IACQROLFSA-N
MW584.52 g/mol
LogP7.25
Rot. Bonds8

About 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

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 (PubChem CID 138471143) has the molecular formula C31H32Cl2FN3O3 and a molecular weight of 584.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID138471143
Molecular FormulaC31H32Cl2FN3O3
Molecular Weight584.52 g/mol
Exact Mass583.18
IUPAC Namemethyl 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
SMILESCOC(=O)C1CC(c2ccc(N3C[C@@H]4C[C@H]3C[C@H]4OCc3cc(-c4c(Cl)cc(C5CC5)cc4Cl)n[nH]3)c(F)c2)C1
InChIInChI=1S/C31H32Cl2FN3O3/c1-39-31(38)20-6-18(7-20)17-4-5-28(26(34)11-17)37-14-21-8-23(37)13-29(21)40-15-22-12-27(36-35-22)30-24(32)9-19(10-25(30)33)16-2-3-16/h4-5,9-12,16,18,20-21,23,29H,2-3,6-8,13-15H2,1H3,(H,35,36)/t18?,20?,21-,23-,29+/m0/s1
InChIKeyQIWVUQSZNPYZRT-IACQROLFSA-N
XLogP7.25
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.52
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1CC(c2ccc(N3C[C@@H]4C[C@H]3C[C@H]4OCc3cc(-c4c(Cl)cc(C5CC5)cc4Cl)n[nH]3)c(F)c2)C1.
What is the InChIKey of 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?
The InChIKey is QIWVUQSZNPYZRT-IACQROLFSA-N. The full InChI is InChI=1S/C31H32Cl2FN3O3/c1-39-31(38)20-6-18(7-20)17-4-5-28(26(34)11-17)37-14-21-8-23(37)13-29(21)40-15-22-12-27(36-35-22)30-24(32)9-19(10-25(30)33)16-2-3-16/h4-5,9-12,16,18,20-21,23,29H,2-3,6-8,13-15H2,1H3,(H,35,36)/t18?,20?,21-,23-,29+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 584.52 g/mol, XLogP of 7.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138471143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).