methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-(2-pyrazol-1-ylethylcarbamoyl)pyrrolidine-2-carboxylate

C19H22F2N4O3 — CID 42510114

IUPACmethyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-(2-pyrazol-1-ylethylcarbamoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C(=O)NCCn2cccn2)[C@H](c2cccc(F)c2F)N1C
InChIInChI=1S/C19H22F2N4O3/c1-24-15(19(27)28-2)11-13(17(24)12-5-3-6-14(20)16(12)21)18(26)22-8-10-25-9-4-7-23-25/h3-7,9,13,15,17H,8,10-11H2,1-2H3,(H,22,26)/t13-,15-,17-/m0/s1
InChIKeyMRSPQSRCPWMVQY-QRTARXTBSA-N
MW392.41 g/mol
LogP1.51
Rot. Bonds6

About methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-(2-pyrazol-1-ylethylcarbamoyl)pyrrolidine-2-carboxylate

methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-(2-pyrazol-1-ylethylcarbamoyl)pyrrolidine-2-carboxylate (PubChem CID 42510114) has the molecular formula C19H22F2N4O3 and a molecular weight of 392.41 g/mol. Its IUPAC name is methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-(2-pyrazol-1-ylethylcarbamoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-(2-pyrazol-1-ylethylcarbamoyl)pyrrolidine-2-carboxylate
PubChem CID42510114
Molecular FormulaC19H22F2N4O3
Molecular Weight392.41 g/mol
Exact Mass392.17
IUPAC Namemethyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-(2-pyrazol-1-ylethylcarbamoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C(=O)NCCn2cccn2)[C@H](c2cccc(F)c2F)N1C
InChIInChI=1S/C19H22F2N4O3/c1-24-15(19(27)28-2)11-13(17(24)12-5-3-6-14(20)16(12)21)18(26)22-8-10-25-9-4-7-23-25/h3-7,9,13,15,17H,8,10-11H2,1-2H3,(H,22,26)/t13-,15-,17-/m0/s1
InChIKeyMRSPQSRCPWMVQY-QRTARXTBSA-N
XLogP1.51
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-(2-pyrazol-1-ylethylcarbamoyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-(2-pyrazol-1-ylethylcarbamoyl)pyrrolidine-2-carboxylate (CID 42510114) is methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-(2-pyrazol-1-ylethylcarbamoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-(2-pyrazol-1-ylethylcarbamoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-(2-pyrazol-1-ylethylcarbamoyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](C(=O)NCCn2cccn2)[C@H](c2cccc(F)c2F)N1C.
What is the InChIKey of methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-(2-pyrazol-1-ylethylcarbamoyl)pyrrolidine-2-carboxylate?
The InChIKey is MRSPQSRCPWMVQY-QRTARXTBSA-N. The full InChI is InChI=1S/C19H22F2N4O3/c1-24-15(19(27)28-2)11-13(17(24)12-5-3-6-14(20)16(12)21)18(26)22-8-10-25-9-4-7-23-25/h3-7,9,13,15,17H,8,10-11H2,1-2H3,(H,22,26)/t13-,15-,17-/m0/s1.
What are the key properties of methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-(2-pyrazol-1-ylethylcarbamoyl)pyrrolidine-2-carboxylate?
methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-(2-pyrazol-1-ylethylcarbamoyl)pyrrolidine-2-carboxylate has a molecular weight of 392.41 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-(2-pyrazol-1-ylethylcarbamoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 42510114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).