tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylfuro[2,3-b]pyridin-5-yl]piperazine-1-carboxylate

C29H31FN6O3S — CID 155316805

IUPACtert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylfuro[2,3-b]pyridin-5-yl]piperazine-1-carboxylate
SMILESCCc1oc2ncc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C29H31FN6O3S/c1-6-22-25(34(5)27-33-24(23(16-31)40-27)18-7-9-19(30)10-8-18)21-15-20(17-32-26(21)38-22)35-11-13-36(14-12-35)28(37)39-29(2,3)4/h7-10,15,17H,6,11-14H2,1-5H3
InChIKeyHXBKVSABKGSSBV-UHFFFAOYSA-N
MW562.67 g/mol
LogP6.35
Rot. Bonds5

About tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylfuro[2,3-b]pyridin-5-yl]piperazine-1-carboxylate

tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylfuro[2,3-b]pyridin-5-yl]piperazine-1-carboxylate (PubChem CID 155316805) has the molecular formula C29H31FN6O3S and a molecular weight of 562.67 g/mol. Its IUPAC name is tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylfuro[2,3-b]pyridin-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylfuro[2,3-b]pyridin-5-yl]piperazine-1-carboxylate
PubChem CID155316805
Molecular FormulaC29H31FN6O3S
Molecular Weight562.67 g/mol
Exact Mass562.22
IUPAC Nametert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylfuro[2,3-b]pyridin-5-yl]piperazine-1-carboxylate
SMILESCCc1oc2ncc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C29H31FN6O3S/c1-6-22-25(34(5)27-33-24(23(16-31)40-27)18-7-9-19(30)10-8-18)21-15-20(17-32-26(21)38-22)35-11-13-36(14-12-35)28(37)39-29(2,3)4/h7-10,15,17H,6,11-14H2,1-5H3
InChIKeyHXBKVSABKGSSBV-UHFFFAOYSA-N
XLogP6.35
TPSA98.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylfuro[2,3-b]pyridin-5-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylfuro[2,3-c]pyridin-5-yl]piperazine-1-carboxylate
CID 155316784
tert-butyl 4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-8-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[3,4-b]quinoline-1-carboxylate
CID 176630604
tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazine-1-carboxylate
CID 155327952
4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylpyrazolo[3,4-b]pyridin-5-yl]piperazine-1-carboxylic acid
CID 175044155
tert-butyl 6-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-7-methylpyrazolo[1,5-a]pyridin-5-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 152708592
tert-butyl 6-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 150457199
tert-butyl 6-[9-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-5-fluoro-3-oxo-1,2-dihydrocyclopenta[b]quinolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 176630578
4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-6-fluoropyrazolo[1,5-a]pyridin-5-yl]piperazine-1-carboxylic acid
CID 175436437
2-[[2-ethyl-7-methyl-5-[4-(morpholine-4-carbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 146267870
2-[[2-ethyl-7-methyl-5-[4-(oxane-4-carbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 146267776
tert-butyl 3-[3-[[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]amino]azetidine-1-carbonyl]azetidine-1-carboxylate
CID 163239446
2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-[1,3]oxazolo[5,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 170181772

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylfuro[2,3-b]pyridin-5-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylfuro[2,3-b]pyridin-5-yl]piperazine-1-carboxylate (CID 155316805) is tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylfuro[2,3-b]pyridin-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylfuro[2,3-b]pyridin-5-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylfuro[2,3-b]pyridin-5-yl]piperazine-1-carboxylate is CCc1oc2ncc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.
What is the InChIKey of tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylfuro[2,3-b]pyridin-5-yl]piperazine-1-carboxylate?
The InChIKey is HXBKVSABKGSSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O3S/c1-6-22-25(34(5)27-33-24(23(16-31)40-27)18-7-9-19(30)10-8-18)21-15-20(17-32-26(21)38-22)35-11-13-36(14-12-35)28(37)39-29(2,3)4/h7-10,15,17H,6,11-14H2,1-5H3.
What are the key properties of tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylfuro[2,3-b]pyridin-5-yl]piperazine-1-carboxylate?
tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylfuro[2,3-b]pyridin-5-yl]piperazine-1-carboxylate has a molecular weight of 562.67 g/mol, XLogP of 6.35, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylfuro[2,3-b]pyridin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 155316805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).