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

C51H49F5N16O5 — CID 170125834

IUPACN'-[5-fluoro-4-[2-[[2-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]pyrazolidin-3-yl]methyl]morpholin-4-yl]pyrimidin-2-yl]-5-[4-(3-hydroxyphenyl)anilino]pyridine-2-carbohydrazide
SMILESO=C(NNc1ncc(F)c(N2CCOCC2)n1)c1ccc(Nc2cc(N3NCCC3CC3CN(c4nc(NNC(=O)c5ccc(Nc6ccc(-c7cccc(O)c7)cc6)cn5)ncc4F)CCO3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C51H49F5N16O5/c52-41-27-59-49(64-45(41)70-14-17-76-18-15-70)68-66-48(75)44-11-9-35(26-58-44)63-36-21-32(51(54,55)56)22-38(23-36)72-37(12-13-61-72)24-40-29-71(16-19-77-40)46-42(53)28-60-50(65-46)69-67-47(74)43-10-8-34(25-57-43)62-33-6-4-30(5-7-33)31-2-1-3-39(73)20-31/h1-11,20-23,25-28,37,40,61-63,73H,12-19,24,29H2,(H,66,75)(H,67,74)(H,59,64,68)(H,60,65,69)
InChIKeyHTNCFRGUBUBFPS-UHFFFAOYSA-N
MW1061.05 g/mol
LogP6.94
Rot. Bonds16

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

N'-[5-fluoro-4-[2-[[2-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]pyrazolidin-3-yl]methyl]morpholin-4-yl]pyrimidin-2-yl]-5-[4-(3-hydroxyphenyl)anilino]pyridine-2-carbohydrazide (PubChem CID 170125834) has the molecular formula C51H49F5N16O5 and a molecular weight of 1061.05 g/mol. Its IUPAC name is N'-[5-fluoro-4-[2-[[2-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]pyrazolidin-3-yl]methyl]morpholin-4-yl]pyrimidin-2-yl]-5-[4-(3-hydroxyphenyl)anilino]pyridine-2-carbohydrazide.

Molecular Properties

Compound NameN'-[5-fluoro-4-[2-[[2-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]pyrazolidin-3-yl]methyl]morpholin-4-yl]pyrimidin-2-yl]-5-[4-(3-hydroxyphenyl)anilino]pyridine-2-carbohydrazide
PubChem CID170125834
Molecular FormulaC51H49F5N16O5
Molecular Weight1061.05 g/mol
Exact Mass1060.40
IUPAC NameN'-[5-fluoro-4-[2-[[2-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]pyrazolidin-3-yl]methyl]morpholin-4-yl]pyrimidin-2-yl]-5-[4-(3-hydroxyphenyl)anilino]pyridine-2-carbohydrazide
SMILESO=C(NNc1ncc(F)c(N2CCOCC2)n1)c1ccc(Nc2cc(N3NCCC3CC3CN(c4nc(NNC(=O)c5ccc(Nc6ccc(-c7cccc(O)c7)cc6)cn5)ncc4F)CCO3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C51H49F5N16O5/c52-41-27-59-49(64-45(41)70-14-17-76-18-15-70)68-66-48(75)44-11-9-35(26-58-44)63-36-21-32(51(54,55)56)22-38(23-36)72-37(12-13-61-72)24-40-29-71(16-19-77-40)46-42(53)28-60-50(65-46)69-67-47(74)43-10-8-34(25-57-43)62-33-6-4-30(5-7-33)31-2-1-3-39(73)20-31/h1-11,20-23,25-28,37,40,61-63,73H,12-19,24,29H2,(H,66,75)(H,67,74)(H,59,64,68)(H,60,65,69)
InChIKeyHTNCFRGUBUBFPS-UHFFFAOYSA-N
XLogP6.94
TPSA244.10 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001061.05
LogP ≤ 56.94
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

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-[2-[[2-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]pyrazolidin-3-yl]methyl]morpholin-4-yl]pyrimidin-2-yl]-5-[4-(3-hydroxyphenyl)anilino]pyridine-2-carbohydrazide?
The IUPAC name of N'-[5-fluoro-4-[2-[[2-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]pyrazolidin-3-yl]methyl]morpholin-4-yl]pyrimidin-2-yl]-5-[4-(3-hydroxyphenyl)anilino]pyridine-2-carbohydrazide (CID 170125834) is N'-[5-fluoro-4-[2-[[2-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]pyrazolidin-3-yl]methyl]morpholin-4-yl]pyrimidin-2-yl]-5-[4-(3-hydroxyphenyl)anilino]pyridine-2-carbohydrazide.
What is the SMILES notation for N'-[5-fluoro-4-[2-[[2-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]pyrazolidin-3-yl]methyl]morpholin-4-yl]pyrimidin-2-yl]-5-[4-(3-hydroxyphenyl)anilino]pyridine-2-carbohydrazide?
The canonical SMILES for N'-[5-fluoro-4-[2-[[2-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]pyrazolidin-3-yl]methyl]morpholin-4-yl]pyrimidin-2-yl]-5-[4-(3-hydroxyphenyl)anilino]pyridine-2-carbohydrazide is O=C(NNc1ncc(F)c(N2CCOCC2)n1)c1ccc(Nc2cc(N3NCCC3CC3CN(c4nc(NNC(=O)c5ccc(Nc6ccc(-c7cccc(O)c7)cc6)cn5)ncc4F)CCO3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of N'-[5-fluoro-4-[2-[[2-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]pyrazolidin-3-yl]methyl]morpholin-4-yl]pyrimidin-2-yl]-5-[4-(3-hydroxyphenyl)anilino]pyridine-2-carbohydrazide?
The InChIKey is HTNCFRGUBUBFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H49F5N16O5/c52-41-27-59-49(64-45(41)70-14-17-76-18-15-70)68-66-48(75)44-11-9-35(26-58-44)63-36-21-32(51(54,55)56)22-38(23-36)72-37(12-13-61-72)24-40-29-71(16-19-77-40)46-42(53)28-60-50(65-46)69-67-47(74)43-10-8-34(25-57-43)62-33-6-4-30(5-7-33)31-2-1-3-39(73)20-31/h1-11,20-23,25-28,37,40,61-63,73H,12-19,24,29H2,(H,66,75)(H,67,74)(H,59,64,68)(H,60,65,69).
What are the key properties of N'-[5-fluoro-4-[2-[[2-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]pyrazolidin-3-yl]methyl]morpholin-4-yl]pyrimidin-2-yl]-5-[4-(3-hydroxyphenyl)anilino]pyridine-2-carbohydrazide?
N'-[5-fluoro-4-[2-[[2-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]pyrazolidin-3-yl]methyl]morpholin-4-yl]pyrimidin-2-yl]-5-[4-(3-hydroxyphenyl)anilino]pyridine-2-carbohydrazide has a molecular weight of 1061.05 g/mol, XLogP of 6.94, 16 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-fluoro-4-[2-[[2-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]pyrazolidin-3-yl]methyl]morpholin-4-yl]pyrimidin-2-yl]-5-[4-(3-hydroxyphenyl)anilino]pyridine-2-carbohydrazide is sourced from PubChem (CID 170125834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).