[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl-methylamino] (3S)-pyrrolidine-3-carboxylate

C20H24FN5O3 — CID 87785503

IUPAC[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl-methylamino] (3S)-pyrrolidine-3-carboxylate
SMILESCc1ccc(NC(=O)Nc2cc(CN(C)OC(=O)[C@H]3CCNC3)ccc2F)cn1
InChIInChI=1S/C20H24FN5O3/c1-13-3-5-16(11-23-13)24-20(28)25-18-9-14(4-6-17(18)21)12-26(2)29-19(27)15-7-8-22-10-15/h3-6,9,11,15,22H,7-8,10,12H2,1-2H3,(H2,24,25,28)/t15-/m0/s1
InChIKeyVABYDGCMIWJSPY-HNNXBMFYSA-N
MW401.44 g/mol
LogP2.67
Rot. Bonds6

About [[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl-methylamino] (3S)-pyrrolidine-3-carboxylate

[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl-methylamino] (3S)-pyrrolidine-3-carboxylate (PubChem CID 87785503) has the molecular formula C20H24FN5O3 and a molecular weight of 401.44 g/mol. Its IUPAC name is [[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl-methylamino] (3S)-pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl-methylamino] (3S)-pyrrolidine-3-carboxylate
PubChem CID87785503
Molecular FormulaC20H24FN5O3
Molecular Weight401.44 g/mol
Exact Mass401.19
IUPAC Name[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl-methylamino] (3S)-pyrrolidine-3-carboxylate
SMILESCc1ccc(NC(=O)Nc2cc(CN(C)OC(=O)[C@H]3CCNC3)ccc2F)cn1
InChIInChI=1S/C20H24FN5O3/c1-13-3-5-16(11-23-13)24-20(28)25-18-9-14(4-6-17(18)21)12-26(2)29-19(27)15-7-8-22-10-15/h3-6,9,11,15,22H,7-8,10,12H2,1-2H3,(H2,24,25,28)/t15-/m0/s1
InChIKeyVABYDGCMIWJSPY-HNNXBMFYSA-N
XLogP2.67
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl-methylamino] (3S)-pyrrolidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-[5-[[(1-ethylsulfonylpiperidin-4-yl)-methylamino]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66676155
1-(2-fluoro-5-piperidin-3-yloxyphenyl)-3-(6-methyl-3-pyridinyl)urea
CID 142676191
N-[(3S)-3-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]pyrrolidin-3-yl]-N-methylacetamide
CID 68872842
N-[1-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperidin-4-yl]-N-methylpropanamide
CID 56840161
N-[(3R)-1-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]pyrrolidin-3-yl]-N-methylpropanamide
CID 66677156
N-[[(3R)-3-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperidin-3-yl]methoxy]-N-methylformamide
CID 87608841
1-[5-[[(3S,5R)-3,5-dimethylmorpholin-4-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66676872
N-[(3R)-1-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperidin-3-yl]-N-methylpropanamide
CID 56839493
methyl (3R)-3-[2-[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]ethylamino]pyrrolidine-1-carboxylate
CID 90992173
N-[(3R)-1-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperidin-3-yl]-2-methoxyacetamide
CID 56839286
1-[2-fluoro-5-[[2-(hydroxymethyl)morpholin-4-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66676675
2-ethoxy-N-[(3R)-1-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperidin-3-yl]acetamide
CID 56839287

Frequently Asked Questions

What is the IUPAC name of [[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl-methylamino] (3S)-pyrrolidine-3-carboxylate?
The IUPAC name of [[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl-methylamino] (3S)-pyrrolidine-3-carboxylate (CID 87785503) is [[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl-methylamino] (3S)-pyrrolidine-3-carboxylate.
What is the SMILES notation for [[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl-methylamino] (3S)-pyrrolidine-3-carboxylate?
The canonical SMILES for [[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl-methylamino] (3S)-pyrrolidine-3-carboxylate is Cc1ccc(NC(=O)Nc2cc(CN(C)OC(=O)[C@H]3CCNC3)ccc2F)cn1.
What is the InChIKey of [[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl-methylamino] (3S)-pyrrolidine-3-carboxylate?
The InChIKey is VABYDGCMIWJSPY-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H24FN5O3/c1-13-3-5-16(11-23-13)24-20(28)25-18-9-14(4-6-17(18)21)12-26(2)29-19(27)15-7-8-22-10-15/h3-6,9,11,15,22H,7-8,10,12H2,1-2H3,(H2,24,25,28)/t15-/m0/s1.
What are the key properties of [[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl-methylamino] (3S)-pyrrolidine-3-carboxylate?
[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl-methylamino] (3S)-pyrrolidine-3-carboxylate has a molecular weight of 401.44 g/mol, XLogP of 2.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl-methylamino] (3S)-pyrrolidine-3-carboxylate is sourced from PubChem (CID 87785503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).