methyl (2R,4R)-4-[3-fluoro-5-[(2-methyl-3-pyridinyl)carbamoylamino]phenoxy]-2-(methoxymethyl)pyrrolidine-1-carboxylate

C21H25FN4O5 — CID 68984772

IUPACmethyl (2R,4R)-4-[3-fluoro-5-[(2-methyl-3-pyridinyl)carbamoylamino]phenoxy]-2-(methoxymethyl)pyrrolidine-1-carboxylate
SMILESCOC[C@H]1C[C@@H](Oc2cc(F)cc(NC(=O)Nc3cccnc3C)c2)CN1C(=O)OC
InChIInChI=1S/C21H25FN4O5/c1-13-19(5-4-6-23-13)25-20(27)24-15-7-14(22)8-17(9-15)31-18-10-16(12-29-2)26(11-18)21(28)30-3/h4-9,16,18H,10-12H2,1-3H3,(H2,24,25,27)/t16-,18-/m1/s1
InChIKeyCXIPKBJIZGGZIN-SJLPKXTDSA-N
MW432.45 g/mol
LogP3.41
Rot. Bonds6

About methyl (2R,4R)-4-[3-fluoro-5-[(2-methyl-3-pyridinyl)carbamoylamino]phenoxy]-2-(methoxymethyl)pyrrolidine-1-carboxylate

methyl (2R,4R)-4-[3-fluoro-5-[(2-methyl-3-pyridinyl)carbamoylamino]phenoxy]-2-(methoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 68984772) has the molecular formula C21H25FN4O5 and a molecular weight of 432.45 g/mol. Its IUPAC name is methyl (2R,4R)-4-[3-fluoro-5-[(2-methyl-3-pyridinyl)carbamoylamino]phenoxy]-2-(methoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R)-4-[3-fluoro-5-[(2-methyl-3-pyridinyl)carbamoylamino]phenoxy]-2-(methoxymethyl)pyrrolidine-1-carboxylate
PubChem CID68984772
Molecular FormulaC21H25FN4O5
Molecular Weight432.45 g/mol
Exact Mass432.18
IUPAC Namemethyl (2R,4R)-4-[3-fluoro-5-[(2-methyl-3-pyridinyl)carbamoylamino]phenoxy]-2-(methoxymethyl)pyrrolidine-1-carboxylate
SMILESCOC[C@H]1C[C@@H](Oc2cc(F)cc(NC(=O)Nc3cccnc3C)c2)CN1C(=O)OC
InChIInChI=1S/C21H25FN4O5/c1-13-19(5-4-6-23-13)25-20(27)24-15-7-14(22)8-17(9-15)31-18-10-16(12-29-2)26(11-18)21(28)30-3/h4-9,16,18H,10-12H2,1-3H3,(H2,24,25,27)/t16-,18-/m1/s1
InChIKeyCXIPKBJIZGGZIN-SJLPKXTDSA-N
XLogP3.41
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R)-4-[3-fluoro-5-[(2-methyl-3-pyridinyl)carbamoylamino]phenoxy]-2-(methoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of methyl (2R,4R)-4-[3-fluoro-5-[(2-methyl-3-pyridinyl)carbamoylamino]phenoxy]-2-(methoxymethyl)pyrrolidine-1-carboxylate (CID 68984772) is methyl (2R,4R)-4-[3-fluoro-5-[(2-methyl-3-pyridinyl)carbamoylamino]phenoxy]-2-(methoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2R,4R)-4-[3-fluoro-5-[(2-methyl-3-pyridinyl)carbamoylamino]phenoxy]-2-(methoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2R,4R)-4-[3-fluoro-5-[(2-methyl-3-pyridinyl)carbamoylamino]phenoxy]-2-(methoxymethyl)pyrrolidine-1-carboxylate is COC[C@H]1C[C@@H](Oc2cc(F)cc(NC(=O)Nc3cccnc3C)c2)CN1C(=O)OC.
What is the InChIKey of methyl (2R,4R)-4-[3-fluoro-5-[(2-methyl-3-pyridinyl)carbamoylamino]phenoxy]-2-(methoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is CXIPKBJIZGGZIN-SJLPKXTDSA-N. The full InChI is InChI=1S/C21H25FN4O5/c1-13-19(5-4-6-23-13)25-20(27)24-15-7-14(22)8-17(9-15)31-18-10-16(12-29-2)26(11-18)21(28)30-3/h4-9,16,18H,10-12H2,1-3H3,(H2,24,25,27)/t16-,18-/m1/s1.
What are the key properties of methyl (2R,4R)-4-[3-fluoro-5-[(2-methyl-3-pyridinyl)carbamoylamino]phenoxy]-2-(methoxymethyl)pyrrolidine-1-carboxylate?
methyl (2R,4R)-4-[3-fluoro-5-[(2-methyl-3-pyridinyl)carbamoylamino]phenoxy]-2-(methoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 432.45 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R)-4-[3-fluoro-5-[(2-methyl-3-pyridinyl)carbamoylamino]phenoxy]-2-(methoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 68984772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).