tris[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl] phosphate

C72H72F6N21O10PS3 — CID 155782886

IUPACtris[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl] phosphate
SMILESCCOC1CCC(n2cc(NC(=O)c3csc(-c4cnn(COP(=O)(OCn5cc(-c6nc(C(=O)Nc7cn(C8CCC(OCC)CC8)nc7-c7nc(F)ccc7F)cs6)cn5)OCn5cc(-c6nc(C(=O)Nc7cn(C8CCC(OCC)CC8)nc7-c7nc(F)ccc7F)cs6)cn5)c4)n3)c(-c3nc(F)ccc3F)n2)CC1
InChIInChI=1S/C72H72F6N21O10PS3/c1-4-104-46-13-7-43(8-14-46)97-31-52(64(91-97)61-49(73)19-22-58(76)88-61)82-67(100)55-34-111-70(85-55)40-25-79-94(28-40)37-107-110(103,108-38-95-29-41(26-80-95)71-86-56(35-112-71)68(101)83-53-32-98(44-9-15-47(16-10-44)105-5-2)92-65(53)62-50(74)20-23-59(77)89-62)109-39-96-30-42(27-81-96)72-87-57(36-113-72)69(102)84-54-33-99(45-11-17-48(18-12-45)106-6-3)93-66(54)63-51(75)21-24-60(78)90-63/h19-36,43-48H,4-18,37-39H2,1-3H3,(H,82,100)(H,83,101)(H,84,102)
InChIKeyWNDMOSALHSJALW-UHFFFAOYSA-N
MW1632.67 g/mol
LogP15.01
Rot. Bonds30

About tris[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl] phosphate

tris[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl] phosphate (PubChem CID 155782886) has the molecular formula C72H72F6N21O10PS3 and a molecular weight of 1632.67 g/mol. Its IUPAC name is tris[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl] phosphate.

Molecular Properties

Compound Nametris[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl] phosphate
PubChem CID155782886
Molecular FormulaC72H72F6N21O10PS3
Molecular Weight1632.67 g/mol
Exact Mass1631.46
IUPAC Nametris[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl] phosphate
SMILESCCOC1CCC(n2cc(NC(=O)c3csc(-c4cnn(COP(=O)(OCn5cc(-c6nc(C(=O)Nc7cn(C8CCC(OCC)CC8)nc7-c7nc(F)ccc7F)cs6)cn5)OCn5cc(-c6nc(C(=O)Nc7cn(C8CCC(OCC)CC8)nc7-c7nc(F)ccc7F)cs6)cn5)c4)n3)c(-c3nc(F)ccc3F)n2)CC1
InChIInChI=1S/C72H72F6N21O10PS3/c1-4-104-46-13-7-43(8-14-46)97-31-52(64(91-97)61-49(73)19-22-58(76)88-61)82-67(100)55-34-111-70(85-55)40-25-79-94(28-40)37-107-110(103,108-38-95-29-41(26-80-95)71-86-56(35-112-71)68(101)83-53-32-98(44-9-15-47(16-10-44)105-5-2)92-65(53)62-50(74)20-23-59(77)89-62)109-39-96-30-42(27-81-96)72-87-57(36-113-72)69(102)84-54-33-99(45-11-17-48(18-12-45)106-6-3)93-66(54)63-51(75)21-24-60(78)90-63/h19-36,43-48H,4-18,37-39H2,1-3H3,(H,82,100)(H,83,101)(H,84,102)
InChIKeyWNDMOSALHSJALW-UHFFFAOYSA-N
XLogP15.01
TPSA344.01 Ų
H-Bond Donors3
H-Bond Acceptors31
Rotatable Bonds30
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001632.67
LogP ≤ 515.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze tris[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl] phosphate with MolForge

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Related Compounds

Irak4-IN-8
CID 122638600
[4-[4-[[1-(3-Ethoxycyclobutyl)-3-(3-fluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate
CID 122638509
[4-[4-[[1-(3-Ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate
CID 122638510
N-[3-(3,5-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 122638627
N-[1-(4-ethoxycyclohexyl)-3-(3-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 122638645
Tris[[4-[4-[[1-(3-ethoxycyclobutyl)-3-(3-fluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl] phosphate
CID 122638700
2-[4-[4-[[1-(3-Ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylphosphonic acid
CID 122644488
N-[1-[3-[2-[6-[1-(3-ethoxycyclobutyl)-4-[[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]pyrazol-3-yl]-3-pyridinyl]ethoxy]cyclobutyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(5-methyl-1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 134544239
[4-[4-[[1-(3-Ethoxycyclobutyl)-3-(3-fluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl phosphate
CID 140749427
2-[1-[3-(3,5-Difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
CID 140749433
2-[1-[1-(4-Ethoxycyclohexyl)-3-(3-fluoro-2-pyridinyl)pyrazol-4-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
CID 140749488
2-[1-[3-(3,6-Difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
CID 140749496

Frequently Asked Questions

What is the IUPAC name of tris[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl] phosphate?
The IUPAC name of tris[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl] phosphate (CID 155782886) is tris[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl] phosphate.
What is the SMILES notation for tris[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl] phosphate?
The canonical SMILES for tris[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl] phosphate is CCOC1CCC(n2cc(NC(=O)c3csc(-c4cnn(COP(=O)(OCn5cc(-c6nc(C(=O)Nc7cn(C8CCC(OCC)CC8)nc7-c7nc(F)ccc7F)cs6)cn5)OCn5cc(-c6nc(C(=O)Nc7cn(C8CCC(OCC)CC8)nc7-c7nc(F)ccc7F)cs6)cn5)c4)n3)c(-c3nc(F)ccc3F)n2)CC1.
What is the InChIKey of tris[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl] phosphate?
The InChIKey is WNDMOSALHSJALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H72F6N21O10PS3/c1-4-104-46-13-7-43(8-14-46)97-31-52(64(91-97)61-49(73)19-22-58(76)88-61)82-67(100)55-34-111-70(85-55)40-25-79-94(28-40)37-107-110(103,108-38-95-29-41(26-80-95)71-86-56(35-112-71)68(101)83-53-32-98(44-9-15-47(16-10-44)105-5-2)92-65(53)62-50(74)20-23-59(77)89-62)109-39-96-30-42(27-81-96)72-87-57(36-113-72)69(102)84-54-33-99(45-11-17-48(18-12-45)106-6-3)93-66(54)63-51(75)21-24-60(78)90-63/h19-36,43-48H,4-18,37-39H2,1-3H3,(H,82,100)(H,83,101)(H,84,102).
What are the key properties of tris[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl] phosphate?
tris[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl] phosphate has a molecular weight of 1632.67 g/mol, XLogP of 15.01, 30 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for tris[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl] phosphate is sourced from PubChem (CID 155782886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).