N'-[5-fluoro-4-[5-[[1-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-hydroxyphenyl]imidazol-4-yl]methyl]-3-pyridinyl]pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide

C50H41F5N18O4 — CID 129106616

IUPACN'-[5-fluoro-4-[5-[[1-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-hydroxyphenyl]imidazol-4-yl]methyl]-3-pyridinyl]pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide
SMILESCc1cn(-c2cc(Nc3ccc(C(=O)NNc4ncc(F)c(-c5cncc(Cc6cn(-c7cc(O)cc(Nc8ccc(C(=O)NNc9ncc(F)c(N%10CCOCC%10)n9)nc8)c7)cn6)c5)n4)nc3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C50H41F5N18O4/c1-28-24-72(26-61-28)37-13-31(50(53,54)55)12-34(14-37)63-32-2-4-42(57-20-32)46(75)67-69-48-59-22-40(51)44(65-48)30-10-29(18-56-19-30)11-36-25-73(27-62-36)38-15-35(16-39(74)17-38)64-33-3-5-43(58-21-33)47(76)68-70-49-60-23-41(52)45(66-49)71-6-8-77-9-7-71/h2-5,10,12-27,63-64,74H,6-9,11H2,1H3,(H,67,75)(H,68,76)(H,59,65,69)(H,60,66,70)
InChIKeyPAGAIZJVGRRPLA-UHFFFAOYSA-N
MW1052.99 g/mol
LogP7.23
Rot. Bonds16

About N'-[5-fluoro-4-[5-[[1-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-hydroxyphenyl]imidazol-4-yl]methyl]-3-pyridinyl]pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide

N'-[5-fluoro-4-[5-[[1-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-hydroxyphenyl]imidazol-4-yl]methyl]-3-pyridinyl]pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide (PubChem CID 129106616) has the molecular formula C50H41F5N18O4 and a molecular weight of 1052.99 g/mol. Its IUPAC name is N'-[5-fluoro-4-[5-[[1-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-hydroxyphenyl]imidazol-4-yl]methyl]-3-pyridinyl]pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide.

Molecular Properties

Compound NameN'-[5-fluoro-4-[5-[[1-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-hydroxyphenyl]imidazol-4-yl]methyl]-3-pyridinyl]pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide
PubChem CID129106616
Molecular FormulaC50H41F5N18O4
Molecular Weight1052.99 g/mol
Exact Mass1052.35
IUPAC NameN'-[5-fluoro-4-[5-[[1-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-hydroxyphenyl]imidazol-4-yl]methyl]-3-pyridinyl]pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide
SMILESCc1cn(-c2cc(Nc3ccc(C(=O)NNc4ncc(F)c(-c5cncc(Cc6cn(-c7cc(O)cc(Nc8ccc(C(=O)NNc9ncc(F)c(N%10CCOCC%10)n9)nc8)c7)cn6)c5)n4)nc3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C50H41F5N18O4/c1-28-24-72(26-61-28)37-13-31(50(53,54)55)12-34(14-37)63-32-2-4-42(57-20-32)46(75)67-69-48-59-22-40(51)44(65-48)30-10-29(18-56-19-30)11-36-25-73(27-62-36)38-15-35(16-39(74)17-38)64-33-3-5-43(58-21-33)47(76)68-70-49-60-23-41(52)45(66-49)71-6-8-77-9-7-71/h2-5,10,12-27,63-64,74H,6-9,11H2,1H3,(H,67,75)(H,68,76)(H,59,65,69)(H,60,66,70)
InChIKeyPAGAIZJVGRRPLA-UHFFFAOYSA-N
XLogP7.23
TPSA264.89 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001052.99
LogP ≤ 57.23
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[5-fluoro-4-[5-[[1-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-hydroxyphenyl]imidazol-4-yl]methyl]-3-pyridinyl]pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?
The IUPAC name of N'-[5-fluoro-4-[5-[[1-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-hydroxyphenyl]imidazol-4-yl]methyl]-3-pyridinyl]pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide (CID 129106616) is N'-[5-fluoro-4-[5-[[1-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-hydroxyphenyl]imidazol-4-yl]methyl]-3-pyridinyl]pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide.
What is the SMILES notation for N'-[5-fluoro-4-[5-[[1-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-hydroxyphenyl]imidazol-4-yl]methyl]-3-pyridinyl]pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?
The canonical SMILES for N'-[5-fluoro-4-[5-[[1-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-hydroxyphenyl]imidazol-4-yl]methyl]-3-pyridinyl]pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide is Cc1cn(-c2cc(Nc3ccc(C(=O)NNc4ncc(F)c(-c5cncc(Cc6cn(-c7cc(O)cc(Nc8ccc(C(=O)NNc9ncc(F)c(N%10CCOCC%10)n9)nc8)c7)cn6)c5)n4)nc3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of N'-[5-fluoro-4-[5-[[1-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-hydroxyphenyl]imidazol-4-yl]methyl]-3-pyridinyl]pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?
The InChIKey is PAGAIZJVGRRPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H41F5N18O4/c1-28-24-72(26-61-28)37-13-31(50(53,54)55)12-34(14-37)63-32-2-4-42(57-20-32)46(75)67-69-48-59-22-40(51)44(65-48)30-10-29(18-56-19-30)11-36-25-73(27-62-36)38-15-35(16-39(74)17-38)64-33-3-5-43(58-21-33)47(76)68-70-49-60-23-41(52)45(66-49)71-6-8-77-9-7-71/h2-5,10,12-27,63-64,74H,6-9,11H2,1H3,(H,67,75)(H,68,76)(H,59,65,69)(H,60,66,70).
What are the key properties of N'-[5-fluoro-4-[5-[[1-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-hydroxyphenyl]imidazol-4-yl]methyl]-3-pyridinyl]pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?
N'-[5-fluoro-4-[5-[[1-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-hydroxyphenyl]imidazol-4-yl]methyl]-3-pyridinyl]pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide has a molecular weight of 1052.99 g/mol, XLogP of 7.23, 16 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-fluoro-4-[5-[[1-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-hydroxyphenyl]imidazol-4-yl]methyl]-3-pyridinyl]pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide is sourced from PubChem (CID 129106616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).