1-[N-[[3-tert-butyl-1-(3-cyano-4-fluorophenyl)pyrazol-5-yl]carbamoyl]-2-fluoro-4-methyl-5-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyanilino]-3-[3-tert-butyl-1-(3-cyano-4-methylphenyl)pyrazol-5-yl]-1-[2-fluoro-4-methyl-5-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]urea

C59H51F3N18O4 — CID 88849152

IUPAC1-[N-[[3-tert-butyl-1-(3-cyano-4-fluorophenyl)pyrazol-5-yl]carbamoyl]-2-fluoro-4-methyl-5-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyanilino]-3-[3-tert-butyl-1-(3-cyano-4-methylphenyl)pyrazol-5-yl]-1-[2-fluoro-4-methyl-5-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)N(c2cc(Oc3nccc(-c4cn[nH]c4)n3)c(C)cc2F)N(C(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(F)c(C#N)c2)c2cc(Oc3nccc(-c4cn[nH]c4)n3)c(C)cc2F)cc1C#N
InChIInChI=1S/C59H51F3N18O4/c1-32-10-11-39(20-35(32)26-63)77-52(24-50(75-77)58(4,5)6)73-56(81)79(46-22-48(33(2)18-42(46)61)83-54-65-16-14-44(71-54)37-28-67-68-29-37)80(47-23-49(34(3)19-43(47)62)84-55-66-17-15-45(72-55)38-30-69-70-31-38)57(82)74-53-25-51(59(7,8)9)76-78(53)40-12-13-41(60)36(21-40)27-64/h10-25,28-31H,1-9H3,(H,67,68)(H,69,70)(H,73,81)(H,74,82)
InChIKeyALYITHLYHSVTPY-UHFFFAOYSA-N
MW1133.17 g/mol
LogP12.38
Rot. Bonds12

About 1-[N-[[3-tert-butyl-1-(3-cyano-4-fluorophenyl)pyrazol-5-yl]carbamoyl]-2-fluoro-4-methyl-5-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyanilino]-3-[3-tert-butyl-1-(3-cyano-4-methylphenyl)pyrazol-5-yl]-1-[2-fluoro-4-methyl-5-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]urea

1-[N-[[3-tert-butyl-1-(3-cyano-4-fluorophenyl)pyrazol-5-yl]carbamoyl]-2-fluoro-4-methyl-5-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyanilino]-3-[3-tert-butyl-1-(3-cyano-4-methylphenyl)pyrazol-5-yl]-1-[2-fluoro-4-methyl-5-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]urea (PubChem CID 88849152) has the molecular formula C59H51F3N18O4 and a molecular weight of 1133.17 g/mol. Its IUPAC name is 1-[N-[[3-tert-butyl-1-(3-cyano-4-fluorophenyl)pyrazol-5-yl]carbamoyl]-2-fluoro-4-methyl-5-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyanilino]-3-[3-tert-butyl-1-(3-cyano-4-methylphenyl)pyrazol-5-yl]-1-[2-fluoro-4-methyl-5-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-[N-[[3-tert-butyl-1-(3-cyano-4-fluorophenyl)pyrazol-5-yl]carbamoyl]-2-fluoro-4-methyl-5-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyanilino]-3-[3-tert-butyl-1-(3-cyano-4-methylphenyl)pyrazol-5-yl]-1-[2-fluoro-4-methyl-5-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]urea
PubChem CID88849152
Molecular FormulaC59H51F3N18O4
Molecular Weight1133.17 g/mol
Exact Mass1132.43
IUPAC Name1-[N-[[3-tert-butyl-1-(3-cyano-4-fluorophenyl)pyrazol-5-yl]carbamoyl]-2-fluoro-4-methyl-5-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyanilino]-3-[3-tert-butyl-1-(3-cyano-4-methylphenyl)pyrazol-5-yl]-1-[2-fluoro-4-methyl-5-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)N(c2cc(Oc3nccc(-c4cn[nH]c4)n3)c(C)cc2F)N(C(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(F)c(C#N)c2)c2cc(Oc3nccc(-c4cn[nH]c4)n3)c(C)cc2F)cc1C#N
InChIInChI=1S/C59H51F3N18O4/c1-32-10-11-39(20-35(32)26-63)77-52(24-50(75-77)58(4,5)6)73-56(81)79(46-22-48(33(2)18-42(46)61)83-54-65-16-14-44(71-54)37-28-67-68-29-37)80(47-23-49(34(3)19-43(47)62)84-55-66-17-15-45(72-55)38-30-69-70-31-38)57(82)74-53-25-51(59(7,8)9)76-78(53)40-12-13-41(60)36(21-40)27-64/h10-25,28-31H,1-9H3,(H,67,68)(H,69,70)(H,73,81)(H,74,82)
InChIKeyALYITHLYHSVTPY-UHFFFAOYSA-N
XLogP12.38
TPSA275.28 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001133.17
LogP ≤ 512.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 1-[N-[[3-tert-butyl-1-(3-cyano-4-fluorophenyl)pyrazol-5-yl]carbamoyl]-2-fluoro-4-methyl-5-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyanilino]-3-[3-tert-butyl-1-(3-cyano-4-methylphenyl)pyrazol-5-yl]-1-[2-fluoro-4-methyl-5-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[N-[[3-tert-butyl-1-(3-cyano-4-fluorophenyl)pyrazol-5-yl]carbamoyl]-2-fluoro-4-methyl-5-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyanilino]-3-[3-tert-butyl-1-(3-cyano-4-methylphenyl)pyrazol-5-yl]-1-[2-fluoro-4-methyl-5-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]urea?
The IUPAC name of 1-[N-[[3-tert-butyl-1-(3-cyano-4-fluorophenyl)pyrazol-5-yl]carbamoyl]-2-fluoro-4-methyl-5-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyanilino]-3-[3-tert-butyl-1-(3-cyano-4-methylphenyl)pyrazol-5-yl]-1-[2-fluoro-4-methyl-5-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]urea (CID 88849152) is 1-[N-[[3-tert-butyl-1-(3-cyano-4-fluorophenyl)pyrazol-5-yl]carbamoyl]-2-fluoro-4-methyl-5-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyanilino]-3-[3-tert-butyl-1-(3-cyano-4-methylphenyl)pyrazol-5-yl]-1-[2-fluoro-4-methyl-5-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]urea.
What is the SMILES notation for 1-[N-[[3-tert-butyl-1-(3-cyano-4-fluorophenyl)pyrazol-5-yl]carbamoyl]-2-fluoro-4-methyl-5-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyanilino]-3-[3-tert-butyl-1-(3-cyano-4-methylphenyl)pyrazol-5-yl]-1-[2-fluoro-4-methyl-5-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]urea?
The canonical SMILES for 1-[N-[[3-tert-butyl-1-(3-cyano-4-fluorophenyl)pyrazol-5-yl]carbamoyl]-2-fluoro-4-methyl-5-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyanilino]-3-[3-tert-butyl-1-(3-cyano-4-methylphenyl)pyrazol-5-yl]-1-[2-fluoro-4-methyl-5-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)N(c2cc(Oc3nccc(-c4cn[nH]c4)n3)c(C)cc2F)N(C(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(F)c(C#N)c2)c2cc(Oc3nccc(-c4cn[nH]c4)n3)c(C)cc2F)cc1C#N.
What is the InChIKey of 1-[N-[[3-tert-butyl-1-(3-cyano-4-fluorophenyl)pyrazol-5-yl]carbamoyl]-2-fluoro-4-methyl-5-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyanilino]-3-[3-tert-butyl-1-(3-cyano-4-methylphenyl)pyrazol-5-yl]-1-[2-fluoro-4-methyl-5-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]urea?
The InChIKey is ALYITHLYHSVTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H51F3N18O4/c1-32-10-11-39(20-35(32)26-63)77-52(24-50(75-77)58(4,5)6)73-56(81)79(46-22-48(33(2)18-42(46)61)83-54-65-16-14-44(71-54)37-28-67-68-29-37)80(47-23-49(34(3)19-43(47)62)84-55-66-17-15-45(72-55)38-30-69-70-31-38)57(82)74-53-25-51(59(7,8)9)76-78(53)40-12-13-41(60)36(21-40)27-64/h10-25,28-31H,1-9H3,(H,67,68)(H,69,70)(H,73,81)(H,74,82).
What are the key properties of 1-[N-[[3-tert-butyl-1-(3-cyano-4-fluorophenyl)pyrazol-5-yl]carbamoyl]-2-fluoro-4-methyl-5-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyanilino]-3-[3-tert-butyl-1-(3-cyano-4-methylphenyl)pyrazol-5-yl]-1-[2-fluoro-4-methyl-5-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]urea?
1-[N-[[3-tert-butyl-1-(3-cyano-4-fluorophenyl)pyrazol-5-yl]carbamoyl]-2-fluoro-4-methyl-5-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyanilino]-3-[3-tert-butyl-1-(3-cyano-4-methylphenyl)pyrazol-5-yl]-1-[2-fluoro-4-methyl-5-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]urea has a molecular weight of 1133.17 g/mol, XLogP of 12.38, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N-[[3-tert-butyl-1-(3-cyano-4-fluorophenyl)pyrazol-5-yl]carbamoyl]-2-fluoro-4-methyl-5-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyanilino]-3-[3-tert-butyl-1-(3-cyano-4-methylphenyl)pyrazol-5-yl]-1-[2-fluoro-4-methyl-5-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]urea is sourced from PubChem (CID 88849152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).