methyl 3-[3-[(3R,4S)-1-(2-methoxyethyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-3-yl]phenyl]benzoate

C36H39N7O4 — CID 130359053

IUPACmethyl 3-[3-[(3R,4S)-1-(2-methoxyethyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-3-yl]phenyl]benzoate
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2cccc(-c3cccc(C(=O)OC)c3)c2)C1
InChIInChI=1S/C36H39N7O4/c1-24-33(29-20-37-41(2)21-29)40-43(30-14-6-5-7-15-30)34(24)39-36(45)38-32-23-42(16-17-46-3)22-31(32)27-12-8-10-25(18-27)26-11-9-13-28(19-26)35(44)47-4/h5-15,18-21,31-32H,16-17,22-23H2,1-4H3,(H2,38,39,45)/t31-,32+/m0/s1
InChIKeyYNFFXKIKVJOFEW-AJQTZOPKSA-N
MW633.75 g/mol
LogP5.27
Rot. Bonds10

About methyl 3-[3-[(3R,4S)-1-(2-methoxyethyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-3-yl]phenyl]benzoate

methyl 3-[3-[(3R,4S)-1-(2-methoxyethyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-3-yl]phenyl]benzoate (PubChem CID 130359053) has the molecular formula C36H39N7O4 and a molecular weight of 633.75 g/mol. Its IUPAC name is methyl 3-[3-[(3R,4S)-1-(2-methoxyethyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-3-yl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-[(3R,4S)-1-(2-methoxyethyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-3-yl]phenyl]benzoate
PubChem CID130359053
Molecular FormulaC36H39N7O4
Molecular Weight633.75 g/mol
Exact Mass633.31
IUPAC Namemethyl 3-[3-[(3R,4S)-1-(2-methoxyethyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-3-yl]phenyl]benzoate
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2cccc(-c3cccc(C(=O)OC)c3)c2)C1
InChIInChI=1S/C36H39N7O4/c1-24-33(29-20-37-41(2)21-29)40-43(30-14-6-5-7-15-30)34(24)39-36(45)38-32-23-42(16-17-46-3)22-31(32)27-12-8-10-25(18-27)26-11-9-13-28(19-26)35(44)47-4/h5-15,18-21,31-32H,16-17,22-23H2,1-4H3,(H2,38,39,45)/t31-,32+/m0/s1
InChIKeyYNFFXKIKVJOFEW-AJQTZOPKSA-N
XLogP5.27
TPSA115.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.75
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 3-[3-[(3R,4S)-1-(2-methoxyethyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-3-yl]phenyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(3R,4S)-1-(2-methoxyethyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-3-yl]phenyl]benzoate?
The IUPAC name of methyl 3-[3-[(3R,4S)-1-(2-methoxyethyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-3-yl]phenyl]benzoate (CID 130359053) is methyl 3-[3-[(3R,4S)-1-(2-methoxyethyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-3-yl]phenyl]benzoate.
What is the SMILES notation for methyl 3-[3-[(3R,4S)-1-(2-methoxyethyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-3-yl]phenyl]benzoate?
The canonical SMILES for methyl 3-[3-[(3R,4S)-1-(2-methoxyethyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-3-yl]phenyl]benzoate is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2cccc(-c3cccc(C(=O)OC)c3)c2)C1.
What is the InChIKey of methyl 3-[3-[(3R,4S)-1-(2-methoxyethyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-3-yl]phenyl]benzoate?
The InChIKey is YNFFXKIKVJOFEW-AJQTZOPKSA-N. The full InChI is InChI=1S/C36H39N7O4/c1-24-33(29-20-37-41(2)21-29)40-43(30-14-6-5-7-15-30)34(24)39-36(45)38-32-23-42(16-17-46-3)22-31(32)27-12-8-10-25(18-27)26-11-9-13-28(19-26)35(44)47-4/h5-15,18-21,31-32H,16-17,22-23H2,1-4H3,(H2,38,39,45)/t31-,32+/m0/s1.
What are the key properties of methyl 3-[3-[(3R,4S)-1-(2-methoxyethyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-3-yl]phenyl]benzoate?
methyl 3-[3-[(3R,4S)-1-(2-methoxyethyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-3-yl]phenyl]benzoate has a molecular weight of 633.75 g/mol, XLogP of 5.27, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(3R,4S)-1-(2-methoxyethyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-3-yl]phenyl]benzoate is sourced from PubChem (CID 130359053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).