N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoro-2-[3-[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]phenoxy]pyridine-3-carboxamide

C38H46FN7O3 — CID 59190510

IUPACN-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoro-2-[3-[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]phenoxy]pyridine-3-carboxamide
SMILESCc1cc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CCCN5CCN(C)CC5)cc4)c3)CC2)nn1C
InChIInChI=1S/C38H46FN7O3/c1-26-22-35(43-45(26)3)37(48)42-32-15-13-31(14-16-32)41-36(47)34-24-30(39)25-40-38(34)49-33-8-4-7-29(23-33)28-11-9-27(10-12-28)6-5-17-46-20-18-44(2)19-21-46/h4,7-12,22-25,31-32H,5-6,13-21H2,1-3H3,(H,41,47)(H,42,48)
InChIKeyKNZLFUUCHLDJBX-UHFFFAOYSA-N
MW667.83 g/mol
LogP5.37
Rot. Bonds11

About N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoro-2-[3-[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]phenoxy]pyridine-3-carboxamide

N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoro-2-[3-[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]phenoxy]pyridine-3-carboxamide (PubChem CID 59190510) has the molecular formula C38H46FN7O3 and a molecular weight of 667.83 g/mol. Its IUPAC name is N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoro-2-[3-[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]phenoxy]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoro-2-[3-[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]phenoxy]pyridine-3-carboxamide
PubChem CID59190510
Molecular FormulaC38H46FN7O3
Molecular Weight667.83 g/mol
Exact Mass667.36
IUPAC NameN-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoro-2-[3-[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]phenoxy]pyridine-3-carboxamide
SMILESCc1cc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CCCN5CCN(C)CC5)cc4)c3)CC2)nn1C
InChIInChI=1S/C38H46FN7O3/c1-26-22-35(43-45(26)3)37(48)42-32-15-13-31(14-16-32)41-36(47)34-24-30(39)25-40-38(34)49-33-8-4-7-29(23-33)28-11-9-27(10-12-28)6-5-17-46-20-18-44(2)19-21-46/h4,7-12,22-25,31-32H,5-6,13-21H2,1-3H3,(H,41,47)(H,42,48)
InChIKeyKNZLFUUCHLDJBX-UHFFFAOYSA-N
XLogP5.37
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.83
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoro-2-[3-[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]phenoxy]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoro-2-[3-[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]phenoxy]pyridine-3-carboxamide?
The IUPAC name of N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoro-2-[3-[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]phenoxy]pyridine-3-carboxamide (CID 59190510) is N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoro-2-[3-[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]phenoxy]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoro-2-[3-[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]phenoxy]pyridine-3-carboxamide?
The canonical SMILES for N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoro-2-[3-[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]phenoxy]pyridine-3-carboxamide is Cc1cc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CCCN5CCN(C)CC5)cc4)c3)CC2)nn1C.
What is the InChIKey of N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoro-2-[3-[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]phenoxy]pyridine-3-carboxamide?
The InChIKey is KNZLFUUCHLDJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46FN7O3/c1-26-22-35(43-45(26)3)37(48)42-32-15-13-31(14-16-32)41-36(47)34-24-30(39)25-40-38(34)49-33-8-4-7-29(23-33)28-11-9-27(10-12-28)6-5-17-46-20-18-44(2)19-21-46/h4,7-12,22-25,31-32H,5-6,13-21H2,1-3H3,(H,41,47)(H,42,48).
What are the key properties of N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoro-2-[3-[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]phenoxy]pyridine-3-carboxamide?
N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoro-2-[3-[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]phenoxy]pyridine-3-carboxamide has a molecular weight of 667.83 g/mol, XLogP of 5.37, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoro-2-[3-[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]phenoxy]pyridine-3-carboxamide is sourced from PubChem (CID 59190510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).