5-fluoro-N-[4-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-2-[3-[4-(3-piperazin-1-ylpropyl)phenyl]phenoxy]pyridine-3-carboxamide

C37H41F4N7O3 — CID 59190420

IUPAC5-fluoro-N-[4-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-2-[3-[4-(3-piperazin-1-ylpropyl)phenyl]phenoxy]pyridine-3-carboxamide
SMILESCn1nc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CCCN5CCNCC5)cc4)c3)CC2)cc1C(F)(F)F
InChIInChI=1S/C37H41F4N7O3/c1-47-33(37(39,40)41)22-32(46-47)35(50)45-29-13-11-28(12-14-29)44-34(49)31-21-27(38)23-43-36(31)51-30-6-2-5-26(20-30)25-9-7-24(8-10-25)4-3-17-48-18-15-42-16-19-48/h2,5-10,20-23,28-29,42H,3-4,11-19H2,1H3,(H,44,49)(H,45,50)
InChIKeyJFXBSFKFXJAALA-UHFFFAOYSA-N
MW707.77 g/mol
LogP5.74
Rot. Bonds11

About 5-fluoro-N-[4-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-2-[3-[4-(3-piperazin-1-ylpropyl)phenyl]phenoxy]pyridine-3-carboxamide

5-fluoro-N-[4-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-2-[3-[4-(3-piperazin-1-ylpropyl)phenyl]phenoxy]pyridine-3-carboxamide (PubChem CID 59190420) has the molecular formula C37H41F4N7O3 and a molecular weight of 707.77 g/mol. Its IUPAC name is 5-fluoro-N-[4-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-2-[3-[4-(3-piperazin-1-ylpropyl)phenyl]phenoxy]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[4-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-2-[3-[4-(3-piperazin-1-ylpropyl)phenyl]phenoxy]pyridine-3-carboxamide
PubChem CID59190420
Molecular FormulaC37H41F4N7O3
Molecular Weight707.77 g/mol
Exact Mass707.32
IUPAC Name5-fluoro-N-[4-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-2-[3-[4-(3-piperazin-1-ylpropyl)phenyl]phenoxy]pyridine-3-carboxamide
SMILESCn1nc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CCCN5CCNCC5)cc4)c3)CC2)cc1C(F)(F)F
InChIInChI=1S/C37H41F4N7O3/c1-47-33(37(39,40)41)22-32(46-47)35(50)45-29-13-11-28(12-14-29)44-34(49)31-21-27(38)23-43-36(31)51-30-6-2-5-26(20-30)25-9-7-24(8-10-25)4-3-17-48-18-15-42-16-19-48/h2,5-10,20-23,28-29,42H,3-4,11-19H2,1H3,(H,44,49)(H,45,50)
InChIKeyJFXBSFKFXJAALA-UHFFFAOYSA-N
XLogP5.74
TPSA113.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.77
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-fluoro-N-[4-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-2-[3-[4-(3-piperazin-1-ylpropyl)phenyl]phenoxy]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[4-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-2-[3-[4-(3-piperazin-1-ylpropyl)phenyl]phenoxy]pyridine-3-carboxamide?
The IUPAC name of 5-fluoro-N-[4-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-2-[3-[4-(3-piperazin-1-ylpropyl)phenyl]phenoxy]pyridine-3-carboxamide (CID 59190420) is 5-fluoro-N-[4-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-2-[3-[4-(3-piperazin-1-ylpropyl)phenyl]phenoxy]pyridine-3-carboxamide.
What is the SMILES notation for 5-fluoro-N-[4-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-2-[3-[4-(3-piperazin-1-ylpropyl)phenyl]phenoxy]pyridine-3-carboxamide?
The canonical SMILES for 5-fluoro-N-[4-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-2-[3-[4-(3-piperazin-1-ylpropyl)phenyl]phenoxy]pyridine-3-carboxamide is Cn1nc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CCCN5CCNCC5)cc4)c3)CC2)cc1C(F)(F)F.
What is the InChIKey of 5-fluoro-N-[4-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-2-[3-[4-(3-piperazin-1-ylpropyl)phenyl]phenoxy]pyridine-3-carboxamide?
The InChIKey is JFXBSFKFXJAALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41F4N7O3/c1-47-33(37(39,40)41)22-32(46-47)35(50)45-29-13-11-28(12-14-29)44-34(49)31-21-27(38)23-43-36(31)51-30-6-2-5-26(20-30)25-9-7-24(8-10-25)4-3-17-48-18-15-42-16-19-48/h2,5-10,20-23,28-29,42H,3-4,11-19H2,1H3,(H,44,49)(H,45,50).
What are the key properties of 5-fluoro-N-[4-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-2-[3-[4-(3-piperazin-1-ylpropyl)phenyl]phenoxy]pyridine-3-carboxamide?
5-fluoro-N-[4-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-2-[3-[4-(3-piperazin-1-ylpropyl)phenyl]phenoxy]pyridine-3-carboxamide has a molecular weight of 707.77 g/mol, XLogP of 5.74, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[4-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-2-[3-[4-(3-piperazin-1-ylpropyl)phenyl]phenoxy]pyridine-3-carboxamide is sourced from PubChem (CID 59190420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).