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

C28H32FN7OS — CID 78425993

IUPAC[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-pyrrolidin-2-ylmethanone
SMILESCCc1nc2ccc(N3CCN(C(=O)C4CCCN4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C28H32FN7OS/c1-3-22-26(33(2)28-32-24(18-38-28)19-6-8-20(29)9-7-19)36-17-21(10-11-25(36)31-22)34-13-15-35(16-14-34)27(37)23-5-4-12-30-23/h6-11,17-18,23,30H,3-5,12-16H2,1-2H3
InChIKeyMVBYXABNXNRCDV-UHFFFAOYSA-N
MW533.68 g/mol
LogP4.33
Rot. Bonds6

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

[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-pyrrolidin-2-ylmethanone (PubChem CID 78425993) has the molecular formula C28H32FN7OS and a molecular weight of 533.68 g/mol. Its IUPAC name is [4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-pyrrolidin-2-ylmethanone.

Molecular Properties

Compound Name[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-pyrrolidin-2-ylmethanone
PubChem CID78425993
Molecular FormulaC28H32FN7OS
Molecular Weight533.68 g/mol
Exact Mass533.24
IUPAC Name[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-pyrrolidin-2-ylmethanone
SMILESCCc1nc2ccc(N3CCN(C(=O)C4CCCN4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C28H32FN7OS/c1-3-22-26(33(2)28-32-24(18-38-28)19-6-8-20(29)9-7-19)36-17-21(10-11-25(36)31-22)34-13-15-35(16-14-34)27(37)23-5-4-12-30-23/h6-11,17-18,23,30H,3-5,12-16H2,1-2H3
InChIKeyMVBYXABNXNRCDV-UHFFFAOYSA-N
XLogP4.33
TPSA69.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.68
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-pyrrolidin-2-ylmethanone?
The IUPAC name of [4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-pyrrolidin-2-ylmethanone (CID 78425993) is [4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-pyrrolidin-2-ylmethanone.
What is the SMILES notation for [4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-pyrrolidin-2-ylmethanone?
The canonical SMILES for [4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-pyrrolidin-2-ylmethanone is CCc1nc2ccc(N3CCN(C(=O)C4CCCN4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of [4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-pyrrolidin-2-ylmethanone?
The InChIKey is MVBYXABNXNRCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN7OS/c1-3-22-26(33(2)28-32-24(18-38-28)19-6-8-20(29)9-7-19)36-17-21(10-11-25(36)31-22)34-13-15-35(16-14-34)27(37)23-5-4-12-30-23/h6-11,17-18,23,30H,3-5,12-16H2,1-2H3.
What are the key properties of [4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-pyrrolidin-2-ylmethanone?
[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-pyrrolidin-2-ylmethanone has a molecular weight of 533.68 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-pyrrolidin-2-ylmethanone is sourced from PubChem (CID 78425993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).