methyl 6-amino-5-[(3S)-4,4-difluoro-1-[2-(4-methylphenyl)acetyl]pyrrolidin-3-yl]oxypyridine-3-carboxylate

C20H21F2N3O4 — CID 122449594

IUPACmethyl 6-amino-5-[(3S)-4,4-difluoro-1-[2-(4-methylphenyl)acetyl]pyrrolidin-3-yl]oxypyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N)c(O[C@H]2CN(C(=O)Cc3ccc(C)cc3)CC2(F)F)c1
InChIInChI=1S/C20H21F2N3O4/c1-12-3-5-13(6-4-12)7-17(26)25-10-16(20(21,22)11-25)29-15-8-14(19(27)28-2)9-24-18(15)23/h3-6,8-9,16H,7,10-11H2,1-2H3,(H2,23,24)/t16-/m0/s1
InChIKeyJIYMWVBJYOLJHW-INIZCTEOSA-N
MW405.40 g/mol
LogP2.23
Rot. Bonds5

About methyl 6-amino-5-[(3S)-4,4-difluoro-1-[2-(4-methylphenyl)acetyl]pyrrolidin-3-yl]oxypyridine-3-carboxylate

methyl 6-amino-5-[(3S)-4,4-difluoro-1-[2-(4-methylphenyl)acetyl]pyrrolidin-3-yl]oxypyridine-3-carboxylate (PubChem CID 122449594) has the molecular formula C20H21F2N3O4 and a molecular weight of 405.40 g/mol. Its IUPAC name is methyl 6-amino-5-[(3S)-4,4-difluoro-1-[2-(4-methylphenyl)acetyl]pyrrolidin-3-yl]oxypyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-[(3S)-4,4-difluoro-1-[2-(4-methylphenyl)acetyl]pyrrolidin-3-yl]oxypyridine-3-carboxylate
PubChem CID122449594
Molecular FormulaC20H21F2N3O4
Molecular Weight405.40 g/mol
Exact Mass405.15
IUPAC Namemethyl 6-amino-5-[(3S)-4,4-difluoro-1-[2-(4-methylphenyl)acetyl]pyrrolidin-3-yl]oxypyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N)c(O[C@H]2CN(C(=O)Cc3ccc(C)cc3)CC2(F)F)c1
InChIInChI=1S/C20H21F2N3O4/c1-12-3-5-13(6-4-12)7-17(26)25-10-16(20(21,22)11-25)29-15-8-14(19(27)28-2)9-24-18(15)23/h3-6,8-9,16H,7,10-11H2,1-2H3,(H2,23,24)/t16-/m0/s1
InChIKeyJIYMWVBJYOLJHW-INIZCTEOSA-N
XLogP2.23
TPSA94.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-5-[(3S)-4,4-difluoro-1-[2-(4-methylphenyl)acetyl]pyrrolidin-3-yl]oxypyridine-3-carboxylate?
The IUPAC name of methyl 6-amino-5-[(3S)-4,4-difluoro-1-[2-(4-methylphenyl)acetyl]pyrrolidin-3-yl]oxypyridine-3-carboxylate (CID 122449594) is methyl 6-amino-5-[(3S)-4,4-difluoro-1-[2-(4-methylphenyl)acetyl]pyrrolidin-3-yl]oxypyridine-3-carboxylate.
What is the SMILES notation for methyl 6-amino-5-[(3S)-4,4-difluoro-1-[2-(4-methylphenyl)acetyl]pyrrolidin-3-yl]oxypyridine-3-carboxylate?
The canonical SMILES for methyl 6-amino-5-[(3S)-4,4-difluoro-1-[2-(4-methylphenyl)acetyl]pyrrolidin-3-yl]oxypyridine-3-carboxylate is COC(=O)c1cnc(N)c(O[C@H]2CN(C(=O)Cc3ccc(C)cc3)CC2(F)F)c1.
What is the InChIKey of methyl 6-amino-5-[(3S)-4,4-difluoro-1-[2-(4-methylphenyl)acetyl]pyrrolidin-3-yl]oxypyridine-3-carboxylate?
The InChIKey is JIYMWVBJYOLJHW-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21F2N3O4/c1-12-3-5-13(6-4-12)7-17(26)25-10-16(20(21,22)11-25)29-15-8-14(19(27)28-2)9-24-18(15)23/h3-6,8-9,16H,7,10-11H2,1-2H3,(H2,23,24)/t16-/m0/s1.
What are the key properties of methyl 6-amino-5-[(3S)-4,4-difluoro-1-[2-(4-methylphenyl)acetyl]pyrrolidin-3-yl]oxypyridine-3-carboxylate?
methyl 6-amino-5-[(3S)-4,4-difluoro-1-[2-(4-methylphenyl)acetyl]pyrrolidin-3-yl]oxypyridine-3-carboxylate has a molecular weight of 405.40 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-5-[(3S)-4,4-difluoro-1-[2-(4-methylphenyl)acetyl]pyrrolidin-3-yl]oxypyridine-3-carboxylate is sourced from PubChem (CID 122449594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).