tert-butyl 4-[[1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperidin-4-yl]amino]piperidine-1-carboxylate

C40H46FN9O2S — CID 163239580

IUPACtert-butyl 4-[[1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperidin-4-yl]amino]piperidine-1-carboxylate
SMILESCCc1nc2ccc(-c3ccc(N4CCC(NC5CCN(C(=O)OC(C)(C)C)CC5)CC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C40H46FN9O2S/c1-6-32-37(47(5)38-46-36(33(23-42)53-38)26-7-11-29(41)12-8-26)50-25-28(10-14-35(50)45-32)27-9-13-34(43-24-27)48-19-15-30(16-20-48)44-31-17-21-49(22-18-31)39(51)52-40(2,3)4/h7-14,24-25,30-31,44H,6,15-22H2,1-5H3
InChIKeyJZMFLCWDJDHFOT-UHFFFAOYSA-N
MW735.93 g/mol
LogP7.82
Rot. Bonds8

About tert-butyl 4-[[1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperidin-4-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 163239580) has the molecular formula C40H46FN9O2S and a molecular weight of 735.93 g/mol. Its IUPAC name is tert-butyl 4-[[1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID163239580
Molecular FormulaC40H46FN9O2S
Molecular Weight735.93 g/mol
Exact Mass735.35
IUPAC Nametert-butyl 4-[[1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperidin-4-yl]amino]piperidine-1-carboxylate
SMILESCCc1nc2ccc(-c3ccc(N4CCC(NC5CCN(C(=O)OC(C)(C)C)CC5)CC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C40H46FN9O2S/c1-6-32-37(47(5)38-46-36(33(23-42)53-38)26-7-11-29(41)12-8-26)50-25-28(10-14-35(50)45-32)27-9-13-34(43-24-27)48-19-15-30(16-20-48)44-31-17-21-49(22-18-31)39(51)52-40(2,3)4/h7-14,24-25,30-31,44H,6,15-22H2,1-5H3
InChIKeyJZMFLCWDJDHFOT-UHFFFAOYSA-N
XLogP7.82
TPSA114.92 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500735.93
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[[1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperidin-4-yl]amino]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperidin-4-yl]amino]piperidine-1-carboxylate (CID 163239580) is tert-butyl 4-[[1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperidin-4-yl]amino]piperidine-1-carboxylate is CCc1nc2ccc(-c3ccc(N4CCC(NC5CCN(C(=O)OC(C)(C)C)CC5)CC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.
What is the InChIKey of tert-butyl 4-[[1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is JZMFLCWDJDHFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46FN9O2S/c1-6-32-37(47(5)38-46-36(33(23-42)53-38)26-7-11-29(41)12-8-26)50-25-28(10-14-35(50)45-32)27-9-13-34(43-24-27)48-19-15-30(16-20-48)44-31-17-21-49(22-18-31)39(51)52-40(2,3)4/h7-14,24-25,30-31,44H,6,15-22H2,1-5H3.
What are the key properties of tert-butyl 4-[[1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperidin-4-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 735.93 g/mol, XLogP of 7.82, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 163239580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).