N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-6-fluoroimidazo[1,2-a]pyridine-2-carboxamide

C39H41F2N7O3 — CID 59190453

IUPACN-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-6-fluoroimidazo[1,2-a]pyridine-2-carboxamide
SMILESC[C@@H]1CN(Cc2ccc(-c3cccc(Oc4ncc(F)cc4C(=O)NC4CCC(NC(=O)c5cn6cc(F)ccc6n5)CC4)c3)cc2)C[C@H](C)N1
InChIInChI=1S/C39H41F2N7O3/c1-24-19-47(20-25(2)43-24)21-26-6-8-27(9-7-26)28-4-3-5-33(16-28)51-39-34(17-30(41)18-42-39)37(49)44-31-11-13-32(14-12-31)45-38(50)35-23-48-22-29(40)10-15-36(48)46-35/h3-10,15-18,22-25,31-32,43H,11-14,19-21H2,1-2H3,(H,44,49)(H,45,50)/t24-,25+,31?,32?
InChIKeyZGLFHCGMJMJNKY-UFIUXKDWSA-N
MW693.80 g/mol
LogP6.12
Rot. Bonds9

About N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-6-fluoroimidazo[1,2-a]pyridine-2-carboxamide

N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-6-fluoroimidazo[1,2-a]pyridine-2-carboxamide (PubChem CID 59190453) has the molecular formula C39H41F2N7O3 and a molecular weight of 693.80 g/mol. Its IUPAC name is N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-6-fluoroimidazo[1,2-a]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-6-fluoroimidazo[1,2-a]pyridine-2-carboxamide
PubChem CID59190453
Molecular FormulaC39H41F2N7O3
Molecular Weight693.80 g/mol
Exact Mass693.32
IUPAC NameN-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-6-fluoroimidazo[1,2-a]pyridine-2-carboxamide
SMILESC[C@@H]1CN(Cc2ccc(-c3cccc(Oc4ncc(F)cc4C(=O)NC4CCC(NC(=O)c5cn6cc(F)ccc6n5)CC4)c3)cc2)C[C@H](C)N1
InChIInChI=1S/C39H41F2N7O3/c1-24-19-47(20-25(2)43-24)21-26-6-8-27(9-7-26)28-4-3-5-33(16-28)51-39-34(17-30(41)18-42-39)37(49)44-31-11-13-32(14-12-31)45-38(50)35-23-48-22-29(40)10-15-36(48)46-35/h3-10,15-18,22-25,31-32,43H,11-14,19-21H2,1-2H3,(H,44,49)(H,45,50)/t24-,25+,31?,32?
InChIKeyZGLFHCGMJMJNKY-UFIUXKDWSA-N
XLogP6.12
TPSA112.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.80
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-6-fluoroimidazo[1,2-a]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-6-fluoroimidazo[1,2-a]pyridine-2-carboxamide?
The IUPAC name of N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-6-fluoroimidazo[1,2-a]pyridine-2-carboxamide (CID 59190453) is N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-6-fluoroimidazo[1,2-a]pyridine-2-carboxamide.
What is the SMILES notation for N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-6-fluoroimidazo[1,2-a]pyridine-2-carboxamide?
The canonical SMILES for N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-6-fluoroimidazo[1,2-a]pyridine-2-carboxamide is C[C@@H]1CN(Cc2ccc(-c3cccc(Oc4ncc(F)cc4C(=O)NC4CCC(NC(=O)c5cn6cc(F)ccc6n5)CC4)c3)cc2)C[C@H](C)N1.
What is the InChIKey of N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-6-fluoroimidazo[1,2-a]pyridine-2-carboxamide?
The InChIKey is ZGLFHCGMJMJNKY-UFIUXKDWSA-N. The full InChI is InChI=1S/C39H41F2N7O3/c1-24-19-47(20-25(2)43-24)21-26-6-8-27(9-7-26)28-4-3-5-33(16-28)51-39-34(17-30(41)18-42-39)37(49)44-31-11-13-32(14-12-31)45-38(50)35-23-48-22-29(40)10-15-36(48)46-35/h3-10,15-18,22-25,31-32,43H,11-14,19-21H2,1-2H3,(H,44,49)(H,45,50)/t24-,25+,31?,32?.
What are the key properties of N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-6-fluoroimidazo[1,2-a]pyridine-2-carboxamide?
N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-6-fluoroimidazo[1,2-a]pyridine-2-carboxamide has a molecular weight of 693.80 g/mol, XLogP of 6.12, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-6-fluoroimidazo[1,2-a]pyridine-2-carboxamide is sourced from PubChem (CID 59190453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).