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

C66H63F3N21O10PS3 — CID 122638700

IUPACtris[[4-[4-[[1-(3-ethoxycyclobutyl)-3-(3-fluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl] phosphate
SMILESCCOC1CC(n2cc(NC(=O)c3csc(-c4cnn(COP(=O)(OCn5cc(-c6nc(C(=O)Nc7cn(C8CC(OCC)C8)nc7-c7ncccc7F)cs6)cn5)OCn5cc(-c6nc(C(=O)Nc7cn(C8CC(OCC)C8)nc7-c7ncccc7F)cs6)cn5)c4)n3)c(-c3ncccc3F)n2)C1
InChIInChI=1S/C66H63F3N21O10PS3/c1-4-95-43-16-40(17-43)88-28-49(58(82-88)55-46(67)10-7-13-70-55)76-61(91)52-31-102-64(79-52)37-22-73-85(25-37)34-98-101(94,99-35-86-26-38(23-74-86)65-80-53(32-103-65)62(92)77-50-29-89(41-18-44(19-41)96-5-2)83-59(50)56-47(68)11-8-14-71-56)100-36-87-27-39(24-75-87)66-81-54(33-104-66)63(93)78-51-30-90(42-20-45(21-42)97-6-3)84-60(51)57-48(69)12-9-15-72-57/h7-15,22-33,40-45H,4-6,16-21,34-36H2,1-3H3,(H,76,91)(H,77,92)(H,78,93)
InChIKeyCTCFCVMLZAMCGH-UHFFFAOYSA-N
MW1494.54 g/mol
LogP12.25
Rot. Bonds30

About 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

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 (PubChem CID 122638700) has the molecular formula C66H63F3N21O10PS3 and a molecular weight of 1494.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametris[[4-[4-[[1-(3-ethoxycyclobutyl)-3-(3-fluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl] phosphate
PubChem CID122638700
Molecular FormulaC66H63F3N21O10PS3
Molecular Weight1494.54 g/mol
Exact Mass1493.39
IUPAC Nametris[[4-[4-[[1-(3-ethoxycyclobutyl)-3-(3-fluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl] phosphate
SMILESCCOC1CC(n2cc(NC(=O)c3csc(-c4cnn(COP(=O)(OCn5cc(-c6nc(C(=O)Nc7cn(C8CC(OCC)C8)nc7-c7ncccc7F)cs6)cn5)OCn5cc(-c6nc(C(=O)Nc7cn(C8CC(OCC)C8)nc7-c7ncccc7F)cs6)cn5)c4)n3)c(-c3ncccc3F)n2)C1
InChIInChI=1S/C66H63F3N21O10PS3/c1-4-95-43-16-40(17-43)88-28-49(58(82-88)55-46(67)10-7-13-70-55)76-61(91)52-31-102-64(79-52)37-22-73-85(25-37)34-98-101(94,99-35-86-26-38(23-74-86)65-80-53(32-103-65)62(92)77-50-29-89(41-18-44(19-41)96-5-2)83-59(50)56-47(68)11-8-14-71-56)100-36-87-27-39(24-75-87)66-81-54(33-104-66)63(93)78-51-30-90(42-20-45(21-42)97-6-3)84-60(51)57-48(69)12-9-15-72-57/h7-15,22-33,40-45H,4-6,16-21,34-36H2,1-3H3,(H,76,91)(H,77,92)(H,78,93)
InChIKeyCTCFCVMLZAMCGH-UHFFFAOYSA-N
XLogP12.25
TPSA344.01 Ų
H-Bond Donors3
H-Bond Acceptors31
Rotatable Bonds30
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001494.54
LogP ≤ 512.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC1CC(n2cc(NC(=O)c3csc(-c4cnn(COP(=O)(OCn5cc(-c6nc(C(=O)Nc7cn(C8CC(OCC)C8)nc7-c7ncccc7F)cs6)cn5)OCn5cc(-c6nc(C(=O)Nc7cn(C8CC(OCC)C8)nc7-c7ncccc7F)cs6)cn5)c4)n3)c(-c3ncccc3F)n2)C1.
What is the InChIKey of 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?
The InChIKey is CTCFCVMLZAMCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H63F3N21O10PS3/c1-4-95-43-16-40(17-43)88-28-49(58(82-88)55-46(67)10-7-13-70-55)76-61(91)52-31-102-64(79-52)37-22-73-85(25-37)34-98-101(94,99-35-86-26-38(23-74-86)65-80-53(32-103-65)62(92)77-50-29-89(41-18-44(19-41)96-5-2)83-59(50)56-47(68)11-8-14-71-56)100-36-87-27-39(24-75-87)66-81-54(33-104-66)63(93)78-51-30-90(42-20-45(21-42)97-6-3)84-60(51)57-48(69)12-9-15-72-57/h7-15,22-33,40-45H,4-6,16-21,34-36H2,1-3H3,(H,76,91)(H,77,92)(H,78,93).
What are the key properties of 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?
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 has a molecular weight of 1494.54 g/mol, XLogP of 12.25, 30 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122638700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).