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

C40H45FN10O3S — CID 163239572

IUPACtert-butyl 4-[[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate
SMILESCCc1nc2ccc(-c3ccc(N4CCN(C(=O)NC5CCN(C(=O)OC(C)(C)C)CC5)CC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C40H45FN10O3S/c1-6-31-36(47(5)38-46-35(32(23-42)55-38)26-7-11-29(41)12-8-26)51-25-28(10-14-34(51)45-31)27-9-13-33(43-24-27)48-19-21-49(22-20-48)37(52)44-30-15-17-50(18-16-30)39(53)54-40(2,3)4/h7-14,24-25,30H,6,15-22H2,1-5H3,(H,44,52)
InChIKeyDCFOIMFHWQWMJQ-UHFFFAOYSA-N
MW764.93 g/mol
LogP7.09
Rot. Bonds7

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

tert-butyl 4-[[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 163239572) has the molecular formula C40H45FN10O3S and a molecular weight of 764.93 g/mol. Its IUPAC name is tert-butyl 4-[[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate
PubChem CID163239572
Molecular FormulaC40H45FN10O3S
Molecular Weight764.93 g/mol
Exact Mass764.34
IUPAC Nametert-butyl 4-[[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate
SMILESCCc1nc2ccc(-c3ccc(N4CCN(C(=O)NC5CCN(C(=O)OC(C)(C)C)CC5)CC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C40H45FN10O3S/c1-6-31-36(47(5)38-46-35(32(23-42)55-38)26-7-11-29(41)12-8-26)51-25-28(10-14-34(51)45-31)27-9-13-33(43-24-27)48-19-21-49(22-20-48)37(52)44-30-15-17-50(18-16-30)39(53)54-40(2,3)4/h7-14,24-25,30H,6,15-22H2,1-5H3,(H,44,52)
InChIKeyDCFOIMFHWQWMJQ-UHFFFAOYSA-N
XLogP7.09
TPSA135.23 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.93
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate (CID 163239572) is tert-butyl 4-[[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate is CCc1nc2ccc(-c3ccc(N4CCN(C(=O)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-[[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is DCFOIMFHWQWMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45FN10O3S/c1-6-31-36(47(5)38-46-35(32(23-42)55-38)26-7-11-29(41)12-8-26)51-25-28(10-14-34(51)45-31)27-9-13-33(43-24-27)48-19-21-49(22-20-48)37(52)44-30-15-17-50(18-16-30)39(53)54-40(2,3)4/h7-14,24-25,30H,6,15-22H2,1-5H3,(H,44,52).
What are the key properties of tert-butyl 4-[[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 764.93 g/mol, XLogP of 7.09, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 163239572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).