6-[(3-bromo-4-fluorophenyl)methylamino]imidazo[1,2-a]pyridine-5-carboxylic acid;3-[(5-chloro-2-phosphanylphenyl)methylamino]-6-methylidene-1-[(Z)-prop-1-enyl]pyridine-2-carboxylic acid

C32H29BrClFN5O4P — CID 145416535

IUPAC6-[(3-bromo-4-fluorophenyl)methylamino]imidazo[1,2-a]pyridine-5-carboxylic acid;3-[(5-chloro-2-phosphanylphenyl)methylamino]-6-methylidene-1-[(Z)-prop-1-enyl]pyridine-2-carboxylic acid
SMILESC=C1C=CC(NCc2cc(Cl)ccc2P)=C(C(=O)O)N1/C=C\C.O=C(O)c1c(NCc2ccc(F)c(Br)c2)ccc2nccn12
InChIInChI=1S/C17H18ClN2O2P.C15H11BrFN3O2/c1-3-8-20-11(2)4-6-14(16(20)17(21)22)19-10-12-9-13(18)5-7-15(12)23;16-10-7-9(1-2-11(10)17)8-19-12-3-4-13-18-5-6-20(13)14(12)15(21)22/h3-9,19H,2,10,23H2,1H3,(H,21,22);1-7,19H,8H2,(H,21,22)/b8-3-;
InChIKeyNLIDOTLXMQKYJX-NGRDVXTNSA-N
MW712.94 g/mol
LogP6.69
Rot. Bonds9

About 6-[(3-bromo-4-fluorophenyl)methylamino]imidazo[1,2-a]pyridine-5-carboxylic acid;3-[(5-chloro-2-phosphanylphenyl)methylamino]-6-methylidene-1-[(Z)-prop-1-enyl]pyridine-2-carboxylic acid

6-[(3-bromo-4-fluorophenyl)methylamino]imidazo[1,2-a]pyridine-5-carboxylic acid;3-[(5-chloro-2-phosphanylphenyl)methylamino]-6-methylidene-1-[(Z)-prop-1-enyl]pyridine-2-carboxylic acid (PubChem CID 145416535) has the molecular formula C32H29BrClFN5O4P and a molecular weight of 712.94 g/mol. Its IUPAC name is 6-[(3-bromo-4-fluorophenyl)methylamino]imidazo[1,2-a]pyridine-5-carboxylic acid;3-[(5-chloro-2-phosphanylphenyl)methylamino]-6-methylidene-1-[(Z)-prop-1-enyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[(3-bromo-4-fluorophenyl)methylamino]imidazo[1,2-a]pyridine-5-carboxylic acid;3-[(5-chloro-2-phosphanylphenyl)methylamino]-6-methylidene-1-[(Z)-prop-1-enyl]pyridine-2-carboxylic acid
PubChem CID145416535
Molecular FormulaC32H29BrClFN5O4P
Molecular Weight712.94 g/mol
Exact Mass711.08
IUPAC Name6-[(3-bromo-4-fluorophenyl)methylamino]imidazo[1,2-a]pyridine-5-carboxylic acid;3-[(5-chloro-2-phosphanylphenyl)methylamino]-6-methylidene-1-[(Z)-prop-1-enyl]pyridine-2-carboxylic acid
SMILESC=C1C=CC(NCc2cc(Cl)ccc2P)=C(C(=O)O)N1/C=C\C.O=C(O)c1c(NCc2ccc(F)c(Br)c2)ccc2nccn12
InChIInChI=1S/C17H18ClN2O2P.C15H11BrFN3O2/c1-3-8-20-11(2)4-6-14(16(20)17(21)22)19-10-12-9-13(18)5-7-15(12)23;16-10-7-9(1-2-11(10)17)8-19-12-3-4-13-18-5-6-20(13)14(12)15(21)22/h3-9,19H,2,10,23H2,1H3,(H,21,22);1-7,19H,8H2,(H,21,22)/b8-3-;
InChIKeyNLIDOTLXMQKYJX-NGRDVXTNSA-N
XLogP6.69
TPSA119.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.94
LogP ≤ 56.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-bromo-4-fluorophenyl)methylamino]imidazo[1,2-a]pyridine-5-carboxylic acid;3-[(5-chloro-2-phosphanylphenyl)methylamino]-6-methylidene-1-[(Z)-prop-1-enyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[(3-bromo-4-fluorophenyl)methylamino]imidazo[1,2-a]pyridine-5-carboxylic acid;3-[(5-chloro-2-phosphanylphenyl)methylamino]-6-methylidene-1-[(Z)-prop-1-enyl]pyridine-2-carboxylic acid (CID 145416535) is 6-[(3-bromo-4-fluorophenyl)methylamino]imidazo[1,2-a]pyridine-5-carboxylic acid;3-[(5-chloro-2-phosphanylphenyl)methylamino]-6-methylidene-1-[(Z)-prop-1-enyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[(3-bromo-4-fluorophenyl)methylamino]imidazo[1,2-a]pyridine-5-carboxylic acid;3-[(5-chloro-2-phosphanylphenyl)methylamino]-6-methylidene-1-[(Z)-prop-1-enyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[(3-bromo-4-fluorophenyl)methylamino]imidazo[1,2-a]pyridine-5-carboxylic acid;3-[(5-chloro-2-phosphanylphenyl)methylamino]-6-methylidene-1-[(Z)-prop-1-enyl]pyridine-2-carboxylic acid is C=C1C=CC(NCc2cc(Cl)ccc2P)=C(C(=O)O)N1/C=C\C.O=C(O)c1c(NCc2ccc(F)c(Br)c2)ccc2nccn12.
What is the InChIKey of 6-[(3-bromo-4-fluorophenyl)methylamino]imidazo[1,2-a]pyridine-5-carboxylic acid;3-[(5-chloro-2-phosphanylphenyl)methylamino]-6-methylidene-1-[(Z)-prop-1-enyl]pyridine-2-carboxylic acid?
The InChIKey is NLIDOTLXMQKYJX-NGRDVXTNSA-N. The full InChI is InChI=1S/C17H18ClN2O2P.C15H11BrFN3O2/c1-3-8-20-11(2)4-6-14(16(20)17(21)22)19-10-12-9-13(18)5-7-15(12)23;16-10-7-9(1-2-11(10)17)8-19-12-3-4-13-18-5-6-20(13)14(12)15(21)22/h3-9,19H,2,10,23H2,1H3,(H,21,22);1-7,19H,8H2,(H,21,22)/b8-3-;.
What are the key properties of 6-[(3-bromo-4-fluorophenyl)methylamino]imidazo[1,2-a]pyridine-5-carboxylic acid;3-[(5-chloro-2-phosphanylphenyl)methylamino]-6-methylidene-1-[(Z)-prop-1-enyl]pyridine-2-carboxylic acid?
6-[(3-bromo-4-fluorophenyl)methylamino]imidazo[1,2-a]pyridine-5-carboxylic acid;3-[(5-chloro-2-phosphanylphenyl)methylamino]-6-methylidene-1-[(Z)-prop-1-enyl]pyridine-2-carboxylic acid has a molecular weight of 712.94 g/mol, XLogP of 6.69, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-bromo-4-fluorophenyl)methylamino]imidazo[1,2-a]pyridine-5-carboxylic acid;3-[(5-chloro-2-phosphanylphenyl)methylamino]-6-methylidene-1-[(Z)-prop-1-enyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 145416535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).