2-[3-[4-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide

C39H48FN7O3 — CID 59190548

IUPAC2-[3-[4-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide
SMILESCc1cc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CCCN5C[C@@H](C)N[C@@H](C)C5)cc4)c3)CC2)nn1C
InChIInChI=1S/C39H48FN7O3/c1-25-23-47(24-26(2)42-25)18-6-7-28-10-12-29(13-11-28)30-8-5-9-34(20-30)50-39-35(21-31(40)22-41-39)37(48)43-32-14-16-33(17-15-32)44-38(49)36-19-27(3)46(4)45-36/h5,8-13,19-22,25-26,32-33,42H,6-7,14-18,23-24H2,1-4H3,(H,43,48)(H,44,49)/t25-,26+,32?,33?
InChIKeyBOLHCUZVJPHIDF-CMUINETFSA-N
MW681.86 g/mol
LogP5.81
Rot. Bonds11

About 2-[3-[4-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide

2-[3-[4-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide (PubChem CID 59190548) has the molecular formula C39H48FN7O3 and a molecular weight of 681.86 g/mol. Its IUPAC name is 2-[3-[4-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide.

Molecular Properties

Compound Name2-[3-[4-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide
PubChem CID59190548
Molecular FormulaC39H48FN7O3
Molecular Weight681.86 g/mol
Exact Mass681.38
IUPAC Name2-[3-[4-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide
SMILESCc1cc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CCCN5C[C@@H](C)N[C@@H](C)C5)cc4)c3)CC2)nn1C
InChIInChI=1S/C39H48FN7O3/c1-25-23-47(24-26(2)42-25)18-6-7-28-10-12-29(13-11-28)30-8-5-9-34(20-30)50-39-35(21-31(40)22-41-39)37(48)43-32-14-16-33(17-15-32)44-38(49)36-19-27(3)46(4)45-36/h5,8-13,19-22,25-26,32-33,42H,6-7,14-18,23-24H2,1-4H3,(H,43,48)(H,44,49)/t25-,26+,32?,33?
InChIKeyBOLHCUZVJPHIDF-CMUINETFSA-N
XLogP5.81
TPSA113.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.86
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[3-[4-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide?
The IUPAC name of 2-[3-[4-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide (CID 59190548) is 2-[3-[4-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide.
What is the SMILES notation for 2-[3-[4-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide?
The canonical SMILES for 2-[3-[4-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide is Cc1cc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CCCN5C[C@@H](C)N[C@@H](C)C5)cc4)c3)CC2)nn1C.
What is the InChIKey of 2-[3-[4-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide?
The InChIKey is BOLHCUZVJPHIDF-CMUINETFSA-N. The full InChI is InChI=1S/C39H48FN7O3/c1-25-23-47(24-26(2)42-25)18-6-7-28-10-12-29(13-11-28)30-8-5-9-34(20-30)50-39-35(21-31(40)22-41-39)37(48)43-32-14-16-33(17-15-32)44-38(49)36-19-27(3)46(4)45-36/h5,8-13,19-22,25-26,32-33,42H,6-7,14-18,23-24H2,1-4H3,(H,43,48)(H,44,49)/t25-,26+,32?,33?.
What are the key properties of 2-[3-[4-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide?
2-[3-[4-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide has a molecular weight of 681.86 g/mol, XLogP of 5.81, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide is sourced from PubChem (CID 59190548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).