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

C40H47FN8O4 — CID 59190497

IUPACN-[4-[(1,5-dimethylpyrazol-3-yl)methyl-[(1-methylpyrazol-3-yl)methyl]amino]cyclohexyl]-5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide
SMILESCc1cc(CN(Cc2ccn(C)n2)C2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(O)cc4CN4CCOCC4)c3)CC2)nn1C
InChIInChI=1S/C40H47FN8O4/c1-27-19-33(45-47(27)3)26-49(25-32-13-14-46(2)44-32)34-9-7-31(8-10-34)43-39(51)38-22-30(41)23-42-40(38)53-36-6-4-5-28(21-36)37-12-11-35(50)20-29(37)24-48-15-17-52-18-16-48/h4-6,11-14,19-23,31,34,50H,7-10,15-18,24-26H2,1-3H3,(H,43,51)
InChIKeySIRRZQYNROTGGA-UHFFFAOYSA-N
MW722.87 g/mol
LogP5.74
Rot. Bonds12

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

N-[4-[(1,5-dimethylpyrazol-3-yl)methyl-[(1-methylpyrazol-3-yl)methyl]amino]cyclohexyl]-5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide (PubChem CID 59190497) has the molecular formula C40H47FN8O4 and a molecular weight of 722.87 g/mol. Its IUPAC name is N-[4-[(1,5-dimethylpyrazol-3-yl)methyl-[(1-methylpyrazol-3-yl)methyl]amino]cyclohexyl]-5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(1,5-dimethylpyrazol-3-yl)methyl-[(1-methylpyrazol-3-yl)methyl]amino]cyclohexyl]-5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide
PubChem CID59190497
Molecular FormulaC40H47FN8O4
Molecular Weight722.87 g/mol
Exact Mass722.37
IUPAC NameN-[4-[(1,5-dimethylpyrazol-3-yl)methyl-[(1-methylpyrazol-3-yl)methyl]amino]cyclohexyl]-5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide
SMILESCc1cc(CN(Cc2ccn(C)n2)C2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(O)cc4CN4CCOCC4)c3)CC2)nn1C
InChIInChI=1S/C40H47FN8O4/c1-27-19-33(45-47(27)3)26-49(25-32-13-14-46(2)44-32)34-9-7-31(8-10-34)43-39(51)38-22-30(41)23-42-40(38)53-36-6-4-5-28(21-36)37-12-11-35(50)20-29(37)24-48-15-17-52-18-16-48/h4-6,11-14,19-23,31,34,50H,7-10,15-18,24-26H2,1-3H3,(H,43,51)
InChIKeySIRRZQYNROTGGA-UHFFFAOYSA-N
XLogP5.74
TPSA122.80 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.87
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1,5-dimethylpyrazol-3-yl)methyl-[(1-methylpyrazol-3-yl)methyl]amino]cyclohexyl]-5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide?
The IUPAC name of N-[4-[(1,5-dimethylpyrazol-3-yl)methyl-[(1-methylpyrazol-3-yl)methyl]amino]cyclohexyl]-5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide (CID 59190497) is N-[4-[(1,5-dimethylpyrazol-3-yl)methyl-[(1-methylpyrazol-3-yl)methyl]amino]cyclohexyl]-5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[(1,5-dimethylpyrazol-3-yl)methyl-[(1-methylpyrazol-3-yl)methyl]amino]cyclohexyl]-5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide?
The canonical SMILES for N-[4-[(1,5-dimethylpyrazol-3-yl)methyl-[(1-methylpyrazol-3-yl)methyl]amino]cyclohexyl]-5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide is Cc1cc(CN(Cc2ccn(C)n2)C2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(O)cc4CN4CCOCC4)c3)CC2)nn1C.
What is the InChIKey of N-[4-[(1,5-dimethylpyrazol-3-yl)methyl-[(1-methylpyrazol-3-yl)methyl]amino]cyclohexyl]-5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide?
The InChIKey is SIRRZQYNROTGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47FN8O4/c1-27-19-33(45-47(27)3)26-49(25-32-13-14-46(2)44-32)34-9-7-31(8-10-34)43-39(51)38-22-30(41)23-42-40(38)53-36-6-4-5-28(21-36)37-12-11-35(50)20-29(37)24-48-15-17-52-18-16-48/h4-6,11-14,19-23,31,34,50H,7-10,15-18,24-26H2,1-3H3,(H,43,51).
What are the key properties of N-[4-[(1,5-dimethylpyrazol-3-yl)methyl-[(1-methylpyrazol-3-yl)methyl]amino]cyclohexyl]-5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide?
N-[4-[(1,5-dimethylpyrazol-3-yl)methyl-[(1-methylpyrazol-3-yl)methyl]amino]cyclohexyl]-5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide has a molecular weight of 722.87 g/mol, XLogP of 5.74, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1,5-dimethylpyrazol-3-yl)methyl-[(1-methylpyrazol-3-yl)methyl]amino]cyclohexyl]-5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide is sourced from PubChem (CID 59190497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).