methyl 6-[[1-[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylate

C28H29FN4O6 — CID 69333525

IUPACmethyl 6-[[1-[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(OCC2CCCN2C(=O)Cc2ccc(NC(=O)Nc3ccccc3F)c(OC)c2)nc1
InChIInChI=1S/C28H29FN4O6/c1-37-24-14-18(9-11-23(24)32-28(36)31-22-8-4-3-7-21(22)29)15-26(34)33-13-5-6-20(33)17-39-25-12-10-19(16-30-25)27(35)38-2/h3-4,7-12,14,16,20H,5-6,13,15,17H2,1-2H3,(H2,31,32,36)
InChIKeyLCBMSGACYAITRM-UHFFFAOYSA-N
MW536.56 g/mol
LogP4.27
Rot. Bonds9

About methyl 6-[[1-[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylate

methyl 6-[[1-[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylate (PubChem CID 69333525) has the molecular formula C28H29FN4O6 and a molecular weight of 536.56 g/mol. Its IUPAC name is methyl 6-[[1-[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[1-[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylate
PubChem CID69333525
Molecular FormulaC28H29FN4O6
Molecular Weight536.56 g/mol
Exact Mass536.21
IUPAC Namemethyl 6-[[1-[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(OCC2CCCN2C(=O)Cc2ccc(NC(=O)Nc3ccccc3F)c(OC)c2)nc1
InChIInChI=1S/C28H29FN4O6/c1-37-24-14-18(9-11-23(24)32-28(36)31-22-8-4-3-7-21(22)29)15-26(34)33-13-5-6-20(33)17-39-25-12-10-19(16-30-25)27(35)38-2/h3-4,7-12,14,16,20H,5-6,13,15,17H2,1-2H3,(H2,31,32,36)
InChIKeyLCBMSGACYAITRM-UHFFFAOYSA-N
XLogP4.27
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.56
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 6-[[1-[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylate with MolForge

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Related Compounds

(2S)-1-[5-[4-[(2-methoxyphenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 71534760
Methyl 4-[[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoylamino]benzoate
CID 71574661
2-(Dimethylamino)ethyl 4-methoxy-3-[[5-pyridin-3-yl-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate
CID 122195142
2-(Dimethylamino)ethyl 4-methoxy-3-[[5-(6-methoxy-3-pyridinyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate
CID 122195144
2-(Diethylamino)ethyl 4-methoxy-3-[[5-(6-methoxy-3-pyridinyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate
CID 122195147
6-[(4-Fluorophenyl)oxy]-N-[2-(methyloxy)ethyl]-N-(4-{[(3S)-3-methyl-1-piperazinyl]methyl}phenyl)-3-pyridinecarboxamide
CID 59262173
Methyl 6-[4-({[(2,6-difluorobenzoyl)amino]carbonyl}amino)phenoxy]-4-(trifluoromethyl)nicotinate
CID 2727138
N-[[(3S,3aS)-7-(5-acetyl-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
CID 56648110
3-(2-fluorophenyl)-1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea
CID 46903457
N-(3-Fluoro-4-methylphenyl)-3-{[3-(morpholine-4-carbonyl)pyridin-2-YL]oxy}pyrrolidine-1-carboxamide
CID 91904325
Ethyl 5-(3-(((4-fluorophenyl)carbamoyl)oxy)phenyl)nicotinate
CID 176240024
pyridin-3-ylmethyl N-[4-[[(5-fluoro-2-pyrrolidin-1-ylbenzoyl)amino]methyl]-2-methoxyphenyl]carbamate
CID 176246565

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[1-[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[1-[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylate (CID 69333525) is methyl 6-[[1-[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[1-[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[1-[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylate is COC(=O)c1ccc(OCC2CCCN2C(=O)Cc2ccc(NC(=O)Nc3ccccc3F)c(OC)c2)nc1.
What is the InChIKey of methyl 6-[[1-[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylate?
The InChIKey is LCBMSGACYAITRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O6/c1-37-24-14-18(9-11-23(24)32-28(36)31-22-8-4-3-7-21(22)29)15-26(34)33-13-5-6-20(33)17-39-25-12-10-19(16-30-25)27(35)38-2/h3-4,7-12,14,16,20H,5-6,13,15,17H2,1-2H3,(H2,31,32,36).
What are the key properties of methyl 6-[[1-[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylate?
methyl 6-[[1-[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylate has a molecular weight of 536.56 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[1-[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylate is sourced from PubChem (CID 69333525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).