[4-[4-[1-[[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]amino]ethenyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 3-aminobutanoate;ethanol;formic acid

C30H38F2N8O5S — CID 156646229

IUPAC[4-[4-[1-[[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]amino]ethenyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 3-aminobutanoate;ethanol;formic acid
SMILESC=C(Nc1cn(C2CCCCC2)nc1-c1nc(F)ccc1F)c1csc(-c2cnn(COC(=O)CC(C)N)c2)n1.CCO.O=CO
InChIInChI=1S/C27H30F2N8O2S.C2H6O.CH2O2/c1-16(30)10-24(38)39-15-36-12-18(11-31-36)27-33-22(14-40-27)17(2)32-21-13-37(19-6-4-3-5-7-19)35-26(21)25-20(28)8-9-23(29)34-25;1-2-3;2-1-3/h8-9,11-14,16,19,32H,2-7,10,15,30H2,1H3;3H,2H2,1H3;1H,(H,2,3)
InChIKeySZIKMEDRCMNJID-UHFFFAOYSA-N
MW660.75 g/mol
LogP5.07
Rot. Bonds10

About [4-[4-[1-[[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]amino]ethenyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 3-aminobutanoate;ethanol;formic acid

[4-[4-[1-[[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]amino]ethenyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 3-aminobutanoate;ethanol;formic acid (PubChem CID 156646229) has the molecular formula C30H38F2N8O5S and a molecular weight of 660.75 g/mol. Its IUPAC name is [4-[4-[1-[[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]amino]ethenyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 3-aminobutanoate;ethanol;formic acid.

Molecular Properties

Compound Name[4-[4-[1-[[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]amino]ethenyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 3-aminobutanoate;ethanol;formic acid
PubChem CID156646229
Molecular FormulaC30H38F2N8O5S
Molecular Weight660.75 g/mol
Exact Mass660.27
IUPAC Name[4-[4-[1-[[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]amino]ethenyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 3-aminobutanoate;ethanol;formic acid
SMILESC=C(Nc1cn(C2CCCCC2)nc1-c1nc(F)ccc1F)c1csc(-c2cnn(COC(=O)CC(C)N)c2)n1.CCO.O=CO
InChIInChI=1S/C27H30F2N8O2S.C2H6O.CH2O2/c1-16(30)10-24(38)39-15-36-12-18(11-31-36)27-33-22(14-40-27)17(2)32-21-13-37(19-6-4-3-5-7-19)35-26(21)25-20(28)8-9-23(29)34-25;1-2-3;2-1-3/h8-9,11-14,16,19,32H,2-7,10,15,30H2,1H3;3H,2H2,1H3;1H,(H,2,3)
InChIKeySZIKMEDRCMNJID-UHFFFAOYSA-N
XLogP5.07
TPSA183.30 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500660.75
LogP ≤ 55.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[1-[[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]amino]ethenyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 3-aminobutanoate;ethanol;formic acid?
The IUPAC name of [4-[4-[1-[[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]amino]ethenyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 3-aminobutanoate;ethanol;formic acid (CID 156646229) is [4-[4-[1-[[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]amino]ethenyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 3-aminobutanoate;ethanol;formic acid.
What is the SMILES notation for [4-[4-[1-[[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]amino]ethenyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 3-aminobutanoate;ethanol;formic acid?
The canonical SMILES for [4-[4-[1-[[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]amino]ethenyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 3-aminobutanoate;ethanol;formic acid is C=C(Nc1cn(C2CCCCC2)nc1-c1nc(F)ccc1F)c1csc(-c2cnn(COC(=O)CC(C)N)c2)n1.CCO.O=CO.
What is the InChIKey of [4-[4-[1-[[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]amino]ethenyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 3-aminobutanoate;ethanol;formic acid?
The InChIKey is SZIKMEDRCMNJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N8O2S.C2H6O.CH2O2/c1-16(30)10-24(38)39-15-36-12-18(11-31-36)27-33-22(14-40-27)17(2)32-21-13-37(19-6-4-3-5-7-19)35-26(21)25-20(28)8-9-23(29)34-25;1-2-3;2-1-3/h8-9,11-14,16,19,32H,2-7,10,15,30H2,1H3;3H,2H2,1H3;1H,(H,2,3).
What are the key properties of [4-[4-[1-[[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]amino]ethenyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 3-aminobutanoate;ethanol;formic acid?
[4-[4-[1-[[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]amino]ethenyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 3-aminobutanoate;ethanol;formic acid has a molecular weight of 660.75 g/mol, XLogP of 5.07, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[1-[[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]amino]ethenyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 3-aminobutanoate;ethanol;formic acid is sourced from PubChem (CID 156646229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).