methyl (3R)-3-[2-[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]ethylamino]pyrrolidine-1-carboxylate

C21H26FN5O3 — CID 90992173

IUPACmethyl (3R)-3-[2-[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]ethylamino]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC[C@@H](NCCc2ccc(F)c(NC(=O)Nc3ccc(C)nc3)c2)C1
InChIInChI=1S/C21H26FN5O3/c1-14-3-5-16(12-24-14)25-20(28)26-19-11-15(4-6-18(19)22)7-9-23-17-8-10-27(13-17)21(29)30-2/h3-6,11-12,17,23H,7-10,13H2,1-2H3,(H2,25,26,28)/t17-/m1/s1
InChIKeyLJOPPSXFLOUIDO-QGZVFWFLSA-N
MW415.47 g/mol
LogP3.15
Rot. Bonds6

About methyl (3R)-3-[2-[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]ethylamino]pyrrolidine-1-carboxylate

methyl (3R)-3-[2-[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]ethylamino]pyrrolidine-1-carboxylate (PubChem CID 90992173) has the molecular formula C21H26FN5O3 and a molecular weight of 415.47 g/mol. Its IUPAC name is methyl (3R)-3-[2-[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]ethylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-3-[2-[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]ethylamino]pyrrolidine-1-carboxylate
PubChem CID90992173
Molecular FormulaC21H26FN5O3
Molecular Weight415.47 g/mol
Exact Mass415.20
IUPAC Namemethyl (3R)-3-[2-[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]ethylamino]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC[C@@H](NCCc2ccc(F)c(NC(=O)Nc3ccc(C)nc3)c2)C1
InChIInChI=1S/C21H26FN5O3/c1-14-3-5-16(12-24-14)25-20(28)26-19-11-15(4-6-18(19)22)7-9-23-17-8-10-27(13-17)21(29)30-2/h3-6,11-12,17,23H,7-10,13H2,1-2H3,(H2,25,26,28)/t17-/m1/s1
InChIKeyLJOPPSXFLOUIDO-QGZVFWFLSA-N
XLogP3.15
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl (3R)-3-[2-[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]ethylamino]pyrrolidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-[(3R)-1-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperidin-3-yl]-2-methoxyacetamide
CID 56839286
2-ethoxy-N-[(3R)-1-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperidin-3-yl]acetamide
CID 56839287
N-[(3R)-1-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]pyrrolidin-3-yl]-N-methylpropanamide
CID 66677156
(2S)-4-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-(methoxymethyl)piperazine-1-carboxylic acid
CID 68548928
1-[5-[[(1-ethylsulfonylpiperidin-4-yl)-methylamino]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66676155
1-[2-fluoro-5-[[2-(hydroxymethyl)morpholin-4-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66676675
1-[5-[[(3S,5R)-3,5-dimethylmorpholin-4-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66676872
N-[1-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperidin-4-yl]-N-methylpropanamide
CID 56840161
methyl 4-[[4-fluoro-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
CID 11589447
1-[2-fluoro-5-[[(3S)-3-(methoxymethyl)-4-propylpiperazin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 91133892
N-[(3R)-1-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperidin-3-yl]-N-methylpropanamide
CID 56839493
methyl 4-[[4-chloro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
CID 66546214

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[2-[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]ethylamino]pyrrolidine-1-carboxylate?
The IUPAC name of methyl (3R)-3-[2-[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]ethylamino]pyrrolidine-1-carboxylate (CID 90992173) is methyl (3R)-3-[2-[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]ethylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (3R)-3-[2-[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]ethylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl (3R)-3-[2-[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]ethylamino]pyrrolidine-1-carboxylate is COC(=O)N1CC[C@@H](NCCc2ccc(F)c(NC(=O)Nc3ccc(C)nc3)c2)C1.
What is the InChIKey of methyl (3R)-3-[2-[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]ethylamino]pyrrolidine-1-carboxylate?
The InChIKey is LJOPPSXFLOUIDO-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H26FN5O3/c1-14-3-5-16(12-24-14)25-20(28)26-19-11-15(4-6-18(19)22)7-9-23-17-8-10-27(13-17)21(29)30-2/h3-6,11-12,17,23H,7-10,13H2,1-2H3,(H2,25,26,28)/t17-/m1/s1.
What are the key properties of methyl (3R)-3-[2-[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]ethylamino]pyrrolidine-1-carboxylate?
methyl (3R)-3-[2-[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]ethylamino]pyrrolidine-1-carboxylate has a molecular weight of 415.47 g/mol, XLogP of 3.15, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[2-[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]ethylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90992173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).