1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-N-(pyridin-2-ylcarbamoyl)anilino]-3-pyridin-2-ylurea

C60H60F14N10O6Si — CID 87253483

IUPAC1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-N-(pyridin-2-ylcarbamoyl)anilino]-3-pyridin-2-ylurea
SMILESCC(C)(C)[Si](C)(C)OC(c1ccc(CN2CCN(C(=O)c3ccc(N(C(=O)Nc4ccccn4)N(C(=O)Nc4ccccn4)c4ccc(C(=O)N5CCN(Cc6ccc(C(O)(C(F)(F)F)C(F)(F)F)cc6)CC5)cc4F)c(F)c3)CC2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C60H60F14N10O6Si/c1-54(2,3)91(4,5)90-56(59(69,70)71,60(72,73)74)43-20-14-39(15-21-43)37-80-28-32-82(33-29-80)51(86)41-17-23-47(45(62)35-41)84(53(88)78-49-11-7-9-25-76-49)83(52(87)77-48-10-6-8-24-75-48)46-22-16-40(34-44(46)61)50(85)81-30-26-79(27-31-81)36-38-12-18-42(19-13-38)55(89,57(63,64)65)58(66,67)68/h6-25,34-35,89H,26-33,36-37H2,1-5H3,(H,75,77,87)(H,76,78,88)
InChIKeyIJNUZZGCIWBBAV-UHFFFAOYSA-N
MW1311.26 g/mol
LogP13.02
Rot. Bonds14

About 1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-N-(pyridin-2-ylcarbamoyl)anilino]-3-pyridin-2-ylurea

1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-N-(pyridin-2-ylcarbamoyl)anilino]-3-pyridin-2-ylurea (PubChem CID 87253483) has the molecular formula C60H60F14N10O6Si and a molecular weight of 1311.26 g/mol. Its IUPAC name is 1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-N-(pyridin-2-ylcarbamoyl)anilino]-3-pyridin-2-ylurea.

Molecular Properties

Compound Name1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-N-(pyridin-2-ylcarbamoyl)anilino]-3-pyridin-2-ylurea
PubChem CID87253483
Molecular FormulaC60H60F14N10O6Si
Molecular Weight1311.26 g/mol
Exact Mass1310.42
IUPAC Name1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-N-(pyridin-2-ylcarbamoyl)anilino]-3-pyridin-2-ylurea
SMILESCC(C)(C)[Si](C)(C)OC(c1ccc(CN2CCN(C(=O)c3ccc(N(C(=O)Nc4ccccn4)N(C(=O)Nc4ccccn4)c4ccc(C(=O)N5CCN(Cc6ccc(C(O)(C(F)(F)F)C(F)(F)F)cc6)CC5)cc4F)c(F)c3)CC2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C60H60F14N10O6Si/c1-54(2,3)91(4,5)90-56(59(69,70)71,60(72,73)74)43-20-14-39(15-21-43)37-80-28-32-82(33-29-80)51(86)41-17-23-47(45(62)35-41)84(53(88)78-49-11-7-9-25-76-49)83(52(87)77-48-10-6-8-24-75-48)46-22-16-40(34-44(46)61)50(85)81-30-26-79(27-31-81)36-38-12-18-42(19-13-38)55(89,57(63,64)65)58(66,67)68/h6-25,34-35,89H,26-33,36-37H2,1-5H3,(H,75,77,87)(H,76,78,88)
InChIKeyIJNUZZGCIWBBAV-UHFFFAOYSA-N
XLogP13.02
TPSA167.02 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001311.26
LogP ≤ 513.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-N-(pyridin-2-ylcarbamoyl)anilino]-3-pyridin-2-ylurea with MolForge

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Related Compounds

1-[2-Fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-pyridin-2-ylurea
CID 44512329
1-(4-(4-(4-(2-(tert-Butyldimethylsilyloxy)-1,1,1,3,3,3-hexafluoropropan-2-yl)benzyl)piperazine-1-carbonyl)-2-fluorophenyl)-3-(pyridin-2-yl)urea
CID 59175837
1-(4-(4-(4-(2-(Tert-butyldimethylsilyloxy)-1,1,1,3,3,3-hexafluoropropan-2-yl)benzyl)-piperazine-1-carbonyl)-2-fluorophenyl)-3-(pyrimidin-4-yl)urea
CID 86638563
(4-Amino-3-fluorophenyl)-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazin-1-yl]methanone;1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-3-pyridin-2-ylurea
CID 87253398
1-Butyl-3-[5-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]pyridin-2-yl]urea;1-butyl-3-[5-(piperazine-1-carbonyl)pyridin-2-yl]urea
CID 87253402
1-Butyl-1-[butyl-[[5-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-2-pyridinyl]carbamoyl]amino]-3-[5-(piperazine-1-carbonyl)-2-pyridinyl]urea
CID 87253403
1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-N-(pyrimidin-4-ylcarbamoyl)anilino]-3-pyrimidin-4-ylurea
CID 87253478
1-(5-Cyanopyridin-2-yl)-3-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]urea
CID 87253485
(4-Amino-3,5-difluorophenyl)-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazin-1-yl]methanone;1-[2,6-difluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-pyridin-4-ylurea
CID 87253516
1-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]-1-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]-N-(pyridin-4-ylcarbamoyl)anilino]-3-pyrimidin-4-ylurea
CID 123988686

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-N-(pyridin-2-ylcarbamoyl)anilino]-3-pyridin-2-ylurea?
The IUPAC name of 1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-N-(pyridin-2-ylcarbamoyl)anilino]-3-pyridin-2-ylurea (CID 87253483) is 1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-N-(pyridin-2-ylcarbamoyl)anilino]-3-pyridin-2-ylurea.
What is the SMILES notation for 1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-N-(pyridin-2-ylcarbamoyl)anilino]-3-pyridin-2-ylurea?
The canonical SMILES for 1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-N-(pyridin-2-ylcarbamoyl)anilino]-3-pyridin-2-ylurea is CC(C)(C)[Si](C)(C)OC(c1ccc(CN2CCN(C(=O)c3ccc(N(C(=O)Nc4ccccn4)N(C(=O)Nc4ccccn4)c4ccc(C(=O)N5CCN(Cc6ccc(C(O)(C(F)(F)F)C(F)(F)F)cc6)CC5)cc4F)c(F)c3)CC2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-N-(pyridin-2-ylcarbamoyl)anilino]-3-pyridin-2-ylurea?
The InChIKey is IJNUZZGCIWBBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H60F14N10O6Si/c1-54(2,3)91(4,5)90-56(59(69,70)71,60(72,73)74)43-20-14-39(15-21-43)37-80-28-32-82(33-29-80)51(86)41-17-23-47(45(62)35-41)84(53(88)78-49-11-7-9-25-76-49)83(52(87)77-48-10-6-8-24-75-48)46-22-16-40(34-44(46)61)50(85)81-30-26-79(27-31-81)36-38-12-18-42(19-13-38)55(89,57(63,64)65)58(66,67)68/h6-25,34-35,89H,26-33,36-37H2,1-5H3,(H,75,77,87)(H,76,78,88).
What are the key properties of 1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-N-(pyridin-2-ylcarbamoyl)anilino]-3-pyridin-2-ylurea?
1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-N-(pyridin-2-ylcarbamoyl)anilino]-3-pyridin-2-ylurea has a molecular weight of 1311.26 g/mol, XLogP of 13.02, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-N-(pyridin-2-ylcarbamoyl)anilino]-3-pyridin-2-ylurea is sourced from PubChem (CID 87253483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).