tert-butyl 4-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-[(E)-3-methoxy-3-oxoprop-1-enyl]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C31H32FN5O4S — CID 90420758

IUPACtert-butyl 4-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-[(E)-3-methoxy-3-oxoprop-1-enyl]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)/C=C/c1nc2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C31H32FN5O4S/c1-31(2,3)41-30(39)36-16-14-20(15-17-36)22-8-12-26-33-24(11-13-27(38)40-5)28(37(26)18-22)35(4)29-34-25(19-42-29)21-6-9-23(32)10-7-21/h6-14,18-19H,15-17H2,1-5H3/b13-11+
InChIKeyJSODVLKSTAYHQX-ACCUITESSA-N
MW589.69 g/mol
LogP6.58
Rot. Bonds6

About tert-butyl 4-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-[(E)-3-methoxy-3-oxoprop-1-enyl]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-[(E)-3-methoxy-3-oxoprop-1-enyl]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 90420758) has the molecular formula C31H32FN5O4S and a molecular weight of 589.69 g/mol. Its IUPAC name is tert-butyl 4-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-[(E)-3-methoxy-3-oxoprop-1-enyl]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-[(E)-3-methoxy-3-oxoprop-1-enyl]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID90420758
Molecular FormulaC31H32FN5O4S
Molecular Weight589.69 g/mol
Exact Mass589.22
IUPAC Nametert-butyl 4-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-[(E)-3-methoxy-3-oxoprop-1-enyl]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)/C=C/c1nc2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C31H32FN5O4S/c1-31(2,3)41-30(39)36-16-14-20(15-17-36)22-8-12-26-33-24(11-13-27(38)40-5)28(37(26)18-22)35(4)29-34-25(19-42-29)21-6-9-23(32)10-7-21/h6-14,18-19H,15-17H2,1-5H3/b13-11+
InChIKeyJSODVLKSTAYHQX-ACCUITESSA-N
XLogP6.58
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.69
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-[(E)-3-methoxy-3-oxoprop-1-enyl]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-[(E)-3-methoxy-3-oxoprop-1-enyl]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-[(E)-3-methoxy-3-oxoprop-1-enyl]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 90420758) is tert-butyl 4-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-[(E)-3-methoxy-3-oxoprop-1-enyl]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-[(E)-3-methoxy-3-oxoprop-1-enyl]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-[(E)-3-methoxy-3-oxoprop-1-enyl]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is COC(=O)/C=C/c1nc2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of tert-butyl 4-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-[(E)-3-methoxy-3-oxoprop-1-enyl]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is JSODVLKSTAYHQX-ACCUITESSA-N. The full InChI is InChI=1S/C31H32FN5O4S/c1-31(2,3)41-30(39)36-16-14-20(15-17-36)22-8-12-26-33-24(11-13-27(38)40-5)28(37(26)18-22)35(4)29-34-25(19-42-29)21-6-9-23(32)10-7-21/h6-14,18-19H,15-17H2,1-5H3/b13-11+.
What are the key properties of tert-butyl 4-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-[(E)-3-methoxy-3-oxoprop-1-enyl]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-[(E)-3-methoxy-3-oxoprop-1-enyl]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 589.69 g/mol, XLogP of 6.58, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-[(E)-3-methoxy-3-oxoprop-1-enyl]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 90420758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).