2-(3,3-difluoroazetidin-1-yl)-2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]acetaldehyde

C28H30F3N7OS — CID 90420491

IUPAC2-(3,3-difluoroazetidin-1-yl)-2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]acetaldehyde
SMILESCCc1nc2ccc(N3CCN(C(C=O)N4CC(F)(F)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C28H30F3N7OS/c1-3-22-26(34(2)27-33-23(16-40-27)19-4-6-20(29)7-5-19)38-14-21(8-9-24(38)32-22)35-10-12-36(13-11-35)25(15-39)37-17-28(30,31)18-37/h4-9,14-16,25H,3,10-13,17-18H2,1-2H3
InChIKeyKDSFEHMIGDMWMD-UHFFFAOYSA-N
MW569.66 g/mol
LogP4.53
Rot. Bonds8

About 2-(3,3-difluoroazetidin-1-yl)-2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]acetaldehyde

2-(3,3-difluoroazetidin-1-yl)-2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]acetaldehyde (PubChem CID 90420491) has the molecular formula C28H30F3N7OS and a molecular weight of 569.66 g/mol. Its IUPAC name is 2-(3,3-difluoroazetidin-1-yl)-2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-(3,3-difluoroazetidin-1-yl)-2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]acetaldehyde
PubChem CID90420491
Molecular FormulaC28H30F3N7OS
Molecular Weight569.66 g/mol
Exact Mass569.22
IUPAC Name2-(3,3-difluoroazetidin-1-yl)-2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]acetaldehyde
SMILESCCc1nc2ccc(N3CCN(C(C=O)N4CC(F)(F)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C28H30F3N7OS/c1-3-22-26(34(2)27-33-23(16-40-27)19-4-6-20(29)7-5-19)38-14-21(8-9-24(38)32-22)35-10-12-36(13-11-35)25(15-39)37-17-28(30,31)18-37/h4-9,14-16,25H,3,10-13,17-18H2,1-2H3
InChIKeyKDSFEHMIGDMWMD-UHFFFAOYSA-N
XLogP4.53
TPSA60.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.66
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoroazetidin-1-yl)-2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]acetaldehyde?
The IUPAC name of 2-(3,3-difluoroazetidin-1-yl)-2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]acetaldehyde (CID 90420491) is 2-(3,3-difluoroazetidin-1-yl)-2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]acetaldehyde.
What is the SMILES notation for 2-(3,3-difluoroazetidin-1-yl)-2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]acetaldehyde?
The canonical SMILES for 2-(3,3-difluoroazetidin-1-yl)-2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]acetaldehyde is CCc1nc2ccc(N3CCN(C(C=O)N4CC(F)(F)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of 2-(3,3-difluoroazetidin-1-yl)-2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]acetaldehyde?
The InChIKey is KDSFEHMIGDMWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7OS/c1-3-22-26(34(2)27-33-23(16-40-27)19-4-6-20(29)7-5-19)38-14-21(8-9-24(38)32-22)35-10-12-36(13-11-35)25(15-39)37-17-28(30,31)18-37/h4-9,14-16,25H,3,10-13,17-18H2,1-2H3.
What are the key properties of 2-(3,3-difluoroazetidin-1-yl)-2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]acetaldehyde?
2-(3,3-difluoroazetidin-1-yl)-2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]acetaldehyde has a molecular weight of 569.66 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoroazetidin-1-yl)-2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]acetaldehyde is sourced from PubChem (CID 90420491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).