tert-butyl 3-[(3S)-1-[3-(2,6-difluorophenoxy)-2-methyl-6-[(2-pyridazin-4-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidin-3-yl]propanoate

C33H35F2N5O4S — CID 167658285

IUPACtert-butyl 3-[(3S)-1-[3-(2,6-difluorophenoxy)-2-methyl-6-[(2-pyridazin-4-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidin-3-yl]propanoate
SMILESCc1c(Oc2c(F)cccc2F)ccc(NC(=O)c2csc(-c3ccnnc3)n2)c1N1CCC[C@@H](CCC(=O)OC(C)(C)C)C1
InChIInChI=1S/C33H35F2N5O4S/c1-20-27(43-30-23(34)8-5-9-24(30)35)12-11-25(38-31(42)26-19-45-32(39-26)22-14-15-36-37-17-22)29(20)40-16-6-7-21(18-40)10-13-28(41)44-33(2,3)4/h5,8-9,11-12,14-15,17,19,21H,6-7,10,13,16,18H2,1-4H3,(H,38,42)/t21-/m0/s1
InChIKeyROWWESWLHKASPP-NRFANRHFSA-N
MW635.74 g/mol
LogP7.57
Rot. Bonds9

About tert-butyl 3-[(3S)-1-[3-(2,6-difluorophenoxy)-2-methyl-6-[(2-pyridazin-4-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidin-3-yl]propanoate

tert-butyl 3-[(3S)-1-[3-(2,6-difluorophenoxy)-2-methyl-6-[(2-pyridazin-4-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidin-3-yl]propanoate (PubChem CID 167658285) has the molecular formula C33H35F2N5O4S and a molecular weight of 635.74 g/mol. Its IUPAC name is tert-butyl 3-[(3S)-1-[3-(2,6-difluorophenoxy)-2-methyl-6-[(2-pyridazin-4-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidin-3-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(3S)-1-[3-(2,6-difluorophenoxy)-2-methyl-6-[(2-pyridazin-4-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidin-3-yl]propanoate
PubChem CID167658285
Molecular FormulaC33H35F2N5O4S
Molecular Weight635.74 g/mol
Exact Mass635.24
IUPAC Nametert-butyl 3-[(3S)-1-[3-(2,6-difluorophenoxy)-2-methyl-6-[(2-pyridazin-4-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidin-3-yl]propanoate
SMILESCc1c(Oc2c(F)cccc2F)ccc(NC(=O)c2csc(-c3ccnnc3)n2)c1N1CCC[C@@H](CCC(=O)OC(C)(C)C)C1
InChIInChI=1S/C33H35F2N5O4S/c1-20-27(43-30-23(34)8-5-9-24(30)35)12-11-25(38-31(42)26-19-45-32(39-26)22-14-15-36-37-17-22)29(20)40-16-6-7-21(18-40)10-13-28(41)44-33(2,3)4/h5,8-9,11-12,14-15,17,19,21H,6-7,10,13,16,18H2,1-4H3,(H,38,42)/t21-/m0/s1
InChIKeyROWWESWLHKASPP-NRFANRHFSA-N
XLogP7.57
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.74
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3S)-1-[3-(2,6-difluorophenoxy)-2-methyl-6-[(2-pyridazin-4-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidin-3-yl]propanoate?
The IUPAC name of tert-butyl 3-[(3S)-1-[3-(2,6-difluorophenoxy)-2-methyl-6-[(2-pyridazin-4-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidin-3-yl]propanoate (CID 167658285) is tert-butyl 3-[(3S)-1-[3-(2,6-difluorophenoxy)-2-methyl-6-[(2-pyridazin-4-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidin-3-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[(3S)-1-[3-(2,6-difluorophenoxy)-2-methyl-6-[(2-pyridazin-4-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidin-3-yl]propanoate?
The canonical SMILES for tert-butyl 3-[(3S)-1-[3-(2,6-difluorophenoxy)-2-methyl-6-[(2-pyridazin-4-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidin-3-yl]propanoate is Cc1c(Oc2c(F)cccc2F)ccc(NC(=O)c2csc(-c3ccnnc3)n2)c1N1CCC[C@@H](CCC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(3S)-1-[3-(2,6-difluorophenoxy)-2-methyl-6-[(2-pyridazin-4-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidin-3-yl]propanoate?
The InChIKey is ROWWESWLHKASPP-NRFANRHFSA-N. The full InChI is InChI=1S/C33H35F2N5O4S/c1-20-27(43-30-23(34)8-5-9-24(30)35)12-11-25(38-31(42)26-19-45-32(39-26)22-14-15-36-37-17-22)29(20)40-16-6-7-21(18-40)10-13-28(41)44-33(2,3)4/h5,8-9,11-12,14-15,17,19,21H,6-7,10,13,16,18H2,1-4H3,(H,38,42)/t21-/m0/s1.
What are the key properties of tert-butyl 3-[(3S)-1-[3-(2,6-difluorophenoxy)-2-methyl-6-[(2-pyridazin-4-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidin-3-yl]propanoate?
tert-butyl 3-[(3S)-1-[3-(2,6-difluorophenoxy)-2-methyl-6-[(2-pyridazin-4-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidin-3-yl]propanoate has a molecular weight of 635.74 g/mol, XLogP of 7.57, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3S)-1-[3-(2,6-difluorophenoxy)-2-methyl-6-[(2-pyridazin-4-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidin-3-yl]propanoate is sourced from PubChem (CID 167658285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).