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

C43H50F4N8O6 — CID 44520549

IUPACN-[4-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]cyclohexyl]-5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(CN(Cc2cc(C)n(C)n2)C2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(O)cc4CN4CCOCC4)c3)CC2)nn1C.O=C(O)C(F)(F)F
InChIInChI=1S/C41H49FN8O4.C2HF3O2/c1-27-18-33(45-47(27)3)25-50(26-34-19-28(2)48(4)46-34)35-10-8-32(9-11-35)44-40(52)39-22-31(42)23-43-41(39)54-37-7-5-6-29(21-37)38-13-12-36(51)20-30(38)24-49-14-16-53-17-15-49;3-2(4,5)1(6)7/h5-7,12-13,18-23,32,35,51H,8-11,14-17,24-26H2,1-4H3,(H,44,52);(H,6,7)
InChIKeySXYSXQMVQUOVKX-UHFFFAOYSA-N
MW850.91 g/mol
LogP6.68
Rot. Bonds12

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

N-[4-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]cyclohexyl]-5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44520549) has the molecular formula C43H50F4N8O6 and a molecular weight of 850.91 g/mol. Its IUPAC name is N-[4-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]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-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]cyclohexyl]-5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44520549
Molecular FormulaC43H50F4N8O6
Molecular Weight850.91 g/mol
Exact Mass850.38
IUPAC NameN-[4-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]cyclohexyl]-5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(CN(Cc2cc(C)n(C)n2)C2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(O)cc4CN4CCOCC4)c3)CC2)nn1C.O=C(O)C(F)(F)F
InChIInChI=1S/C41H49FN8O4.C2HF3O2/c1-27-18-33(45-47(27)3)25-50(26-34-19-28(2)48(4)46-34)35-10-8-32(9-11-35)44-40(52)39-22-31(42)23-43-41(39)54-37-7-5-6-29(21-37)38-13-12-36(51)20-30(38)24-49-14-16-53-17-15-49;3-2(4,5)1(6)7/h5-7,12-13,18-23,32,35,51H,8-11,14-17,24-26H2,1-4H3,(H,44,52);(H,6,7)
InChIKeySXYSXQMVQUOVKX-UHFFFAOYSA-N
XLogP6.68
TPSA160.10 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.91
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze N-[4-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]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-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]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-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]cyclohexyl]-5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 44520549) is N-[4-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]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-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]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-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]cyclohexyl]-5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is Cc1cc(CN(Cc2cc(C)n(C)n2)C2CCC(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-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]cyclohexyl]-5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is SXYSXQMVQUOVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49FN8O4.C2HF3O2/c1-27-18-33(45-47(27)3)25-50(26-34-19-28(2)48(4)46-34)35-10-8-32(9-11-35)44-40(52)39-22-31(42)23-43-41(39)54-37-7-5-6-29(21-37)38-13-12-36(51)20-30(38)24-49-14-16-53-17-15-49;3-2(4,5)1(6)7/h5-7,12-13,18-23,32,35,51H,8-11,14-17,24-26H2,1-4H3,(H,44,52);(H,6,7).
What are the key properties of N-[4-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]cyclohexyl]-5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
N-[4-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]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 850.91 g/mol, XLogP of 6.68, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[bis[(1,5-dimethylpyrazol-3-yl)methyl]amino]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 44520549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).