3-[[7-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]-3-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid

C25H21F2N5O5S — CID 150628749

IUPAC3-[[7-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]-3-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid
SMILESNCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc4cc(C(=O)NCCC(=O)O)sc34)cc2F)c1
InChIInChI=1S/C25H21F2N5O5S/c26-15-3-1-13(12-28)9-18(15)32-25(36)31-17-4-2-14(10-16(17)27)37-20-5-7-29-19-11-21(38-23(19)20)24(35)30-8-6-22(33)34/h1-5,7,9-11H,6,8,12,28H2,(H,30,35)(H,33,34)(H2,31,32,36)
InChIKeyIXKVVEHQNIUVKK-UHFFFAOYSA-N
MW541.54 g/mol
LogP4.67
Rot. Bonds9

About 3-[[7-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]-3-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid

3-[[7-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]-3-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid (PubChem CID 150628749) has the molecular formula C25H21F2N5O5S and a molecular weight of 541.54 g/mol. Its IUPAC name is 3-[[7-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]-3-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[7-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]-3-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid
PubChem CID150628749
Molecular FormulaC25H21F2N5O5S
Molecular Weight541.54 g/mol
Exact Mass541.12
IUPAC Name3-[[7-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]-3-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid
SMILESNCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc4cc(C(=O)NCCC(=O)O)sc34)cc2F)c1
InChIInChI=1S/C25H21F2N5O5S/c26-15-3-1-13(12-28)9-18(15)32-25(36)31-17-4-2-14(10-16(17)27)37-20-5-7-29-19-11-21(38-23(19)20)24(35)30-8-6-22(33)34/h1-5,7,9-11H,6,8,12,28H2,(H,30,35)(H,33,34)(H2,31,32,36)
InChIKeyIXKVVEHQNIUVKK-UHFFFAOYSA-N
XLogP4.67
TPSA155.67 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.54
LogP ≤ 54.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]ethyl]piperazine-1-carboxylate
CID 86290663
6-[[5-[4-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]hexanoic acid
CID 175274247
4-[[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]-methyl-oxo-λ6-sulfanylidene]butanoic acid
CID 123263638
CID 123729735
CID 123729735
7-(2-fluoro-4-nitrosophenoxy)-N-[2-(methylamino)ethyl]thieno[3,2-b]pyridine-2-carboxamide
CID 89033137
N,N-diethyl-7-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]thieno[3,2-b]pyridine-2-carboxamide
CID 86290418
4-[3-fluoro-4-(2-fluoroethylcarbamoylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxamide
CID 58930854
2-[[[5-[4-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]methyl]pentanedioic acid
CID 174656993
4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluoroaniline;1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(pyridin-2-ylmethyl)urea
CID 70204498
5-[4-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]-2-fluorophenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid
CID 174668410
benzyl 3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate
CID 155458095
1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(3,3-dimethylbutyl)urea
CID 23022829

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]-3-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[7-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]-3-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid (CID 150628749) is 3-[[7-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]-3-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[7-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]-3-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[7-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]-3-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid is NCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc4cc(C(=O)NCCC(=O)O)sc34)cc2F)c1.
What is the InChIKey of 3-[[7-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]-3-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid?
The InChIKey is IXKVVEHQNIUVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N5O5S/c26-15-3-1-13(12-28)9-18(15)32-25(36)31-17-4-2-14(10-16(17)27)37-20-5-7-29-19-11-21(38-23(19)20)24(35)30-8-6-22(33)34/h1-5,7,9-11H,6,8,12,28H2,(H,30,35)(H,33,34)(H2,31,32,36).
What are the key properties of 3-[[7-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]-3-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid?
3-[[7-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]-3-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid has a molecular weight of 541.54 g/mol, XLogP of 4.67, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]-3-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 150628749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).