N-[4-[(1,5-dimethylpyrazol-3-yl)methylamino]cyclohexyl]-5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

C37H42F4N6O6 — CID 68544731

IUPACN-[4-[(1,5-dimethylpyrazol-3-yl)methylamino]cyclohexyl]-5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(CNC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(O)cc4CN4CCOCC4)c3)CC2)nn1C.O=C(O)C(F)(F)F
InChIInChI=1S/C35H41FN6O4.C2HF3O2/c1-23-16-29(40-41(23)2)21-37-27-6-8-28(9-7-27)39-34(44)33-19-26(36)20-38-35(33)46-31-5-3-4-24(18-31)32-11-10-30(43)17-25(32)22-42-12-14-45-15-13-42;3-2(4,5)1(6)7/h3-5,10-11,16-20,27-28,37,43H,6-9,12-15,21-22H2,1-2H3,(H,39,44);(H,6,7)
InChIKeyRDIFWHASBBRYAX-UHFFFAOYSA-N
MW742.77 g/mol
LogP5.72
Rot. Bonds10

About N-[4-[(1,5-dimethylpyrazol-3-yl)methylamino]cyclohexyl]-5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

N-[4-[(1,5-dimethylpyrazol-3-yl)methylamino]cyclohexyl]-5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 68544731) has the molecular formula C37H42F4N6O6 and a molecular weight of 742.77 g/mol. Its IUPAC name is N-[4-[(1,5-dimethylpyrazol-3-yl)methylamino]cyclohexyl]-5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-[(1,5-dimethylpyrazol-3-yl)methylamino]cyclohexyl]-5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID68544731
Molecular FormulaC37H42F4N6O6
Molecular Weight742.77 g/mol
Exact Mass742.31
IUPAC NameN-[4-[(1,5-dimethylpyrazol-3-yl)methylamino]cyclohexyl]-5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(CNC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(O)cc4CN4CCOCC4)c3)CC2)nn1C.O=C(O)C(F)(F)F
InChIInChI=1S/C35H41FN6O4.C2HF3O2/c1-23-16-29(40-41(23)2)21-37-27-6-8-28(9-7-27)39-34(44)33-19-26(36)20-38-35(33)46-31-5-3-4-24(18-31)32-11-10-30(43)17-25(32)22-42-12-14-45-15-13-42;3-2(4,5)1(6)7/h3-5,10-11,16-20,27-28,37,43H,6-9,12-15,21-22H2,1-2H3,(H,39,44);(H,6,7)
InChIKeyRDIFWHASBBRYAX-UHFFFAOYSA-N
XLogP5.72
TPSA151.07 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.77
LogP ≤ 55.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-[4-[(1,5-dimethylpyrazol-3-yl)methylamino]cyclohexyl]-5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1,5-dimethylpyrazol-3-yl)methylamino]cyclohexyl]-5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-[(1,5-dimethylpyrazol-3-yl)methylamino]cyclohexyl]-5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 68544731) is N-[4-[(1,5-dimethylpyrazol-3-yl)methylamino]cyclohexyl]-5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-[(1,5-dimethylpyrazol-3-yl)methylamino]cyclohexyl]-5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-[(1,5-dimethylpyrazol-3-yl)methylamino]cyclohexyl]-5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is Cc1cc(CNC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(O)cc4CN4CCOCC4)c3)CC2)nn1C.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-[(1,5-dimethylpyrazol-3-yl)methylamino]cyclohexyl]-5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is RDIFWHASBBRYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41FN6O4.C2HF3O2/c1-23-16-29(40-41(23)2)21-37-27-6-8-28(9-7-27)39-34(44)33-19-26(36)20-38-35(33)46-31-5-3-4-24(18-31)32-11-10-30(43)17-25(32)22-42-12-14-45-15-13-42;3-2(4,5)1(6)7/h3-5,10-11,16-20,27-28,37,43H,6-9,12-15,21-22H2,1-2H3,(H,39,44);(H,6,7).
What are the key properties of N-[4-[(1,5-dimethylpyrazol-3-yl)methylamino]cyclohexyl]-5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
N-[4-[(1,5-dimethylpyrazol-3-yl)methylamino]cyclohexyl]-5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 742.77 g/mol, XLogP of 5.72, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1,5-dimethylpyrazol-3-yl)methylamino]cyclohexyl]-5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68544731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).