methyl 1-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]pyrrolidine-2-carboxylate

C31H31F2N5O5S — CID 86290798

IUPACmethyl 1-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1CCCNC(=O)c1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)c(F)c3)c2s1
InChIInChI=1S/C31H31F2N5O5S/c1-18-6-8-20(32)23(15-18)37-31(41)36-22-9-7-19(16-21(22)33)43-26-10-12-34-24-17-27(44-28(24)26)29(39)35-11-4-14-38-13-3-5-25(38)30(40)42-2/h6-10,12,15-17,25H,3-5,11,13-14H2,1-2H3,(H,35,39)(H2,36,37,41)
InChIKeyAYTQRXZYFPTESL-UHFFFAOYSA-N
MW623.68 g/mol
LogP6.08
Rot. Bonds10

About methyl 1-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]pyrrolidine-2-carboxylate

methyl 1-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]pyrrolidine-2-carboxylate (PubChem CID 86290798) has the molecular formula C31H31F2N5O5S and a molecular weight of 623.68 g/mol. Its IUPAC name is methyl 1-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]pyrrolidine-2-carboxylate
PubChem CID86290798
Molecular FormulaC31H31F2N5O5S
Molecular Weight623.68 g/mol
Exact Mass623.20
IUPAC Namemethyl 1-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1CCCNC(=O)c1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)c(F)c3)c2s1
InChIInChI=1S/C31H31F2N5O5S/c1-18-6-8-20(32)23(15-18)37-31(41)36-22-9-7-19(16-21(22)33)43-26-10-12-34-24-17-27(44-28(24)26)29(39)35-11-4-14-38-13-3-5-25(38)30(40)42-2/h6-10,12,15-17,25H,3-5,11,13-14H2,1-2H3,(H,35,39)(H2,36,37,41)
InChIKeyAYTQRXZYFPTESL-UHFFFAOYSA-N
XLogP6.08
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.68
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 1-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]pyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]pyrrolidine-2-carboxylate (CID 86290798) is methyl 1-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1CCCNC(=O)c1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)c(F)c3)c2s1.
What is the InChIKey of methyl 1-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]pyrrolidine-2-carboxylate?
The InChIKey is AYTQRXZYFPTESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N5O5S/c1-18-6-8-20(32)23(15-18)37-31(41)36-22-9-7-19(16-21(22)33)43-26-10-12-34-24-17-27(44-28(24)26)29(39)35-11-4-14-38-13-3-5-25(38)30(40)42-2/h6-10,12,15-17,25H,3-5,11,13-14H2,1-2H3,(H,35,39)(H2,36,37,41).
What are the key properties of methyl 1-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]pyrrolidine-2-carboxylate?
methyl 1-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]pyrrolidine-2-carboxylate has a molecular weight of 623.68 g/mol, XLogP of 6.08, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 86290798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).