tert-butyl 4-[(3Z)-4-[5-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(2-fluoroethyl)amino]-1-ethylpyrazol-3-yl]penta-1,3-dien-2-yl]piperazine-1-carboxylate

C31H37F2N7O2S — CID 155419595

IUPACtert-butyl 4-[(3Z)-4-[5-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(2-fluoroethyl)amino]-1-ethylpyrazol-3-yl]penta-1,3-dien-2-yl]piperazine-1-carboxylate
SMILESC=C(/C=C(/C)c1cc(N(CCF)c2nc(-c3ccc(F)cc3)c(C#N)s2)n(CC)n1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H37F2N7O2S/c1-7-40-27(39(13-12-32)29-35-28(26(20-34)43-29)23-8-10-24(33)11-9-23)19-25(36-40)21(2)18-22(3)37-14-16-38(17-15-37)30(41)42-31(4,5)6/h8-11,18-19H,3,7,12-17H2,1-2,4-6H3/b21-18-
InChIKeyHIFHIFMLXMAMAA-UZYVYHOESA-N
MW609.75 g/mol
LogP6.61
Rot. Bonds9

About tert-butyl 4-[(3Z)-4-[5-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(2-fluoroethyl)amino]-1-ethylpyrazol-3-yl]penta-1,3-dien-2-yl]piperazine-1-carboxylate

tert-butyl 4-[(3Z)-4-[5-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(2-fluoroethyl)amino]-1-ethylpyrazol-3-yl]penta-1,3-dien-2-yl]piperazine-1-carboxylate (PubChem CID 155419595) has the molecular formula C31H37F2N7O2S and a molecular weight of 609.75 g/mol. Its IUPAC name is tert-butyl 4-[(3Z)-4-[5-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(2-fluoroethyl)amino]-1-ethylpyrazol-3-yl]penta-1,3-dien-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3Z)-4-[5-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(2-fluoroethyl)amino]-1-ethylpyrazol-3-yl]penta-1,3-dien-2-yl]piperazine-1-carboxylate
PubChem CID155419595
Molecular FormulaC31H37F2N7O2S
Molecular Weight609.75 g/mol
Exact Mass609.27
IUPAC Nametert-butyl 4-[(3Z)-4-[5-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(2-fluoroethyl)amino]-1-ethylpyrazol-3-yl]penta-1,3-dien-2-yl]piperazine-1-carboxylate
SMILESC=C(/C=C(/C)c1cc(N(CCF)c2nc(-c3ccc(F)cc3)c(C#N)s2)n(CC)n1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H37F2N7O2S/c1-7-40-27(39(13-12-32)29-35-28(26(20-34)43-29)23-8-10-24(33)11-9-23)19-25(36-40)21(2)18-22(3)37-14-16-38(17-15-37)30(41)42-31(4,5)6/h8-11,18-19H,3,7,12-17H2,1-2,4-6H3/b21-18-
InChIKeyHIFHIFMLXMAMAA-UZYVYHOESA-N
XLogP6.61
TPSA90.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.75
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[(3Z)-4-[5-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(2-fluoroethyl)amino]-1-ethylpyrazol-3-yl]penta-1,3-dien-2-yl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Tert-butyl 7-(3-((5-cyano-4-(4-fluorophenyl) thiazol-2-yl)(methyl)amino)-2-ethylimidazo[1,2-b]pyridazin-6-yl)-2,7-diazaspiro[4.4] nonane-2-carboxylate
CID 117763283
2-((2-Ethyl-6-(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4] nonan-7-yl) imidazo[1,2-b]pyridazin-3-yl)(methyl)amino)-4-(4-fluorophenyl) thiazole-5-carbonitrile
CID 117764030
4-(2-Ethyl-3-{[4-(4-fluoro-phenyl)-thiazol-2-yl]-methyl-amino}-imidazo[1,2-b]pyridazin-6-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid tert-butyl ester
CID 117764788
2-((2-Ethyl-6-(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5] decan-7-yl)imidazo [1,2-b]pyridazin-3-yl)(methyl)amino)-4-(4-fluorophenyl) thiazole-5-carbonitrile
CID 117763959
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(4-methyl-1,3-thiazol-2-yl)amino]-6-ethyl-1,3-dimethyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridine-7-carboxylate
CID 11570633
4-[4-(2-Fluorophenyl)-1,3-thiazol-2-yl]-N-(1-methyl-1H-pyrazol-5-yl)piperazine-1-carboxamide
CID 11610731
Tert-butyl 4-(4-(2,4-difluorophenyl)-5-(3-isopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)thiazol-2-yl)piperidine-1-carboxylate
CID 57929926
tert-Butyl 4-(5-(3-isopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trifluorophenyl)thiazol-2-yl)piperidine-1-carboxylate
CID 57929940
tert-Butyl 4-(5-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4-difluorophenyl)thiazol-2-yl)piperidine-1-carboxylate
CID 57929986
Tert-butyl 4-[4-(2,4-difluorophenyl)-5-(3-prop-1-en-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 67762210
4-[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]-N-(1-methyl-1H-pyrazol-5-yl)piperazine-1-carboxamide
CID 68777416
4-[4-(3-Fluorophenyl)-1,3-thiazol-2-yl]-N-(1-methyl-1H-pyrazol-5-yl)piperazine-1-carboxamide
CID 68780050

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3Z)-4-[5-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(2-fluoroethyl)amino]-1-ethylpyrazol-3-yl]penta-1,3-dien-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3Z)-4-[5-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(2-fluoroethyl)amino]-1-ethylpyrazol-3-yl]penta-1,3-dien-2-yl]piperazine-1-carboxylate (CID 155419595) is tert-butyl 4-[(3Z)-4-[5-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(2-fluoroethyl)amino]-1-ethylpyrazol-3-yl]penta-1,3-dien-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3Z)-4-[5-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(2-fluoroethyl)amino]-1-ethylpyrazol-3-yl]penta-1,3-dien-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3Z)-4-[5-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(2-fluoroethyl)amino]-1-ethylpyrazol-3-yl]penta-1,3-dien-2-yl]piperazine-1-carboxylate is C=C(/C=C(/C)c1cc(N(CCF)c2nc(-c3ccc(F)cc3)c(C#N)s2)n(CC)n1)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(3Z)-4-[5-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(2-fluoroethyl)amino]-1-ethylpyrazol-3-yl]penta-1,3-dien-2-yl]piperazine-1-carboxylate?
The InChIKey is HIFHIFMLXMAMAA-UZYVYHOESA-N. The full InChI is InChI=1S/C31H37F2N7O2S/c1-7-40-27(39(13-12-32)29-35-28(26(20-34)43-29)23-8-10-24(33)11-9-23)19-25(36-40)21(2)18-22(3)37-14-16-38(17-15-37)30(41)42-31(4,5)6/h8-11,18-19H,3,7,12-17H2,1-2,4-6H3/b21-18-.
What are the key properties of tert-butyl 4-[(3Z)-4-[5-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(2-fluoroethyl)amino]-1-ethylpyrazol-3-yl]penta-1,3-dien-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[(3Z)-4-[5-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(2-fluoroethyl)amino]-1-ethylpyrazol-3-yl]penta-1,3-dien-2-yl]piperazine-1-carboxylate has a molecular weight of 609.75 g/mol, XLogP of 6.61, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3Z)-4-[5-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-(2-fluoroethyl)amino]-1-ethylpyrazol-3-yl]penta-1,3-dien-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 155419595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).