1-[2-fluoro-N-[[3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-5-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]anilino]-1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea

C54H50F5N13O4 — CID 87164263

IUPAC1-[2-fluoro-N-[[3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-5-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]anilino]-1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea
SMILESCN1CCN(c2cccc(NC(=O)N(c3cc(Oc4cccc(-c5cn[nH]c5)n4)ccc3F)N(C(=O)Nc3cc(N4CCCCC4)cc(C(F)(F)F)c3)c3cc(Oc4cccc(-c5cnn(C)c5)n4)ccc3F)c2)CC1
InChIInChI=1S/C54H50F5N13O4/c1-67-21-23-70(24-22-67)40-10-6-9-38(27-40)63-52(73)71(48-29-42(15-17-44(48)55)75-50-13-7-11-46(65-50)35-31-60-61-32-35)72(53(74)64-39-25-37(54(57,58)59)26-41(28-39)69-19-4-3-5-20-69)49-30-43(16-18-45(49)56)76-51-14-8-12-47(66-51)36-33-62-68(2)34-36/h6-18,25-34H,3-5,19-24H2,1-2H3,(H,60,61)(H,63,73)(H,64,74)
InChIKeyICQYNZOGMSCTCL-UHFFFAOYSA-N
MW1040.07 g/mol
LogP11.58
Rot. Bonds12

About 1-[2-fluoro-N-[[3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-5-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]anilino]-1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea

1-[2-fluoro-N-[[3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-5-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]anilino]-1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea (PubChem CID 87164263) has the molecular formula C54H50F5N13O4 and a molecular weight of 1040.07 g/mol. Its IUPAC name is 1-[2-fluoro-N-[[3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-5-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]anilino]-1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-N-[[3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-5-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]anilino]-1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea
PubChem CID87164263
Molecular FormulaC54H50F5N13O4
Molecular Weight1040.07 g/mol
Exact Mass1039.40
IUPAC Name1-[2-fluoro-N-[[3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-5-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]anilino]-1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea
SMILESCN1CCN(c2cccc(NC(=O)N(c3cc(Oc4cccc(-c5cn[nH]c5)n4)ccc3F)N(C(=O)Nc3cc(N4CCCCC4)cc(C(F)(F)F)c3)c3cc(Oc4cccc(-c5cnn(C)c5)n4)ccc3F)c2)CC1
InChIInChI=1S/C54H50F5N13O4/c1-67-21-23-70(24-22-67)40-10-6-9-38(27-40)63-52(73)71(48-29-42(15-17-44(48)55)75-50-13-7-11-46(65-50)35-31-60-61-32-35)72(53(74)64-39-25-37(54(57,58)59)26-41(28-39)69-19-4-3-5-20-69)49-30-43(16-18-45(49)56)76-51-14-8-12-47(66-51)36-33-62-68(2)34-36/h6-18,25-34H,3-5,19-24H2,1-2H3,(H,60,61)(H,63,73)(H,64,74)
InChIKeyICQYNZOGMSCTCL-UHFFFAOYSA-N
XLogP11.58
TPSA165.14 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001040.07
LogP ≤ 511.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[2-fluoro-N-[[3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-5-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]anilino]-1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-N-[[3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-5-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]anilino]-1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-fluoro-N-[[3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-5-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]anilino]-1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea (CID 87164263) is 1-[2-fluoro-N-[[3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-5-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]anilino]-1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-fluoro-N-[[3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-5-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]anilino]-1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-fluoro-N-[[3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-5-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]anilino]-1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea is CN1CCN(c2cccc(NC(=O)N(c3cc(Oc4cccc(-c5cn[nH]c5)n4)ccc3F)N(C(=O)Nc3cc(N4CCCCC4)cc(C(F)(F)F)c3)c3cc(Oc4cccc(-c5cnn(C)c5)n4)ccc3F)c2)CC1.
What is the InChIKey of 1-[2-fluoro-N-[[3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-5-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]anilino]-1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea?
The InChIKey is ICQYNZOGMSCTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H50F5N13O4/c1-67-21-23-70(24-22-67)40-10-6-9-38(27-40)63-52(73)71(48-29-42(15-17-44(48)55)75-50-13-7-11-46(65-50)35-31-60-61-32-35)72(53(74)64-39-25-37(54(57,58)59)26-41(28-39)69-19-4-3-5-20-69)49-30-43(16-18-45(49)56)76-51-14-8-12-47(66-51)36-33-62-68(2)34-36/h6-18,25-34H,3-5,19-24H2,1-2H3,(H,60,61)(H,63,73)(H,64,74).
What are the key properties of 1-[2-fluoro-N-[[3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-5-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]anilino]-1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea?
1-[2-fluoro-N-[[3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-5-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]anilino]-1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea has a molecular weight of 1040.07 g/mol, XLogP of 11.58, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-N-[[3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-5-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]oxy]anilino]-1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 87164263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).