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

C46H55FN8O4 — CID 59190570

IUPACN-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide
SMILESCc1cccc2nc(C(=O)NC3CCC(NC(=O)c4cc(F)cnc4Oc4cccc(-c5ccc(CN6C[C@@H](C)N[C@@H](C)C6)cc5CN5CCOC[C@@H]5C)c4)CC3)cn12
InChIInChI=1S/C46H55FN8O4/c1-29-23-53(24-30(2)49-29)25-33-11-16-40(35(19-33)26-54-17-18-58-28-32(54)4)34-8-6-9-39(20-34)59-46-41(21-36(47)22-48-46)44(56)50-37-12-14-38(15-13-37)51-45(57)42-27-55-31(3)7-5-10-43(55)52-42/h5-11,16,19-22,27,29-30,32,37-38,49H,12-15,17-18,23-26,28H2,1-4H3,(H,50,56)(H,51,57)/t29-,30+,32-,37?,38?/m0/s1
InChIKeyWTGGIKGYKOZWMV-WAFRXHBPSA-N
MW803.00 g/mol
LogP6.51
Rot. Bonds11

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

N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide (PubChem CID 59190570) has the molecular formula C46H55FN8O4 and a molecular weight of 803.00 g/mol. Its IUPAC name is N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide
PubChem CID59190570
Molecular FormulaC46H55FN8O4
Molecular Weight803.00 g/mol
Exact Mass802.43
IUPAC NameN-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide
SMILESCc1cccc2nc(C(=O)NC3CCC(NC(=O)c4cc(F)cnc4Oc4cccc(-c5ccc(CN6C[C@@H](C)N[C@@H](C)C6)cc5CN5CCOC[C@@H]5C)c4)CC3)cn12
InChIInChI=1S/C46H55FN8O4/c1-29-23-53(24-30(2)49-29)25-33-11-16-40(35(19-33)26-54-17-18-58-28-32(54)4)34-8-6-9-39(20-34)59-46-41(21-36(47)22-48-46)44(56)50-37-12-14-38(15-13-37)51-45(57)42-27-55-31(3)7-5-10-43(55)52-42/h5-11,16,19-22,27,29-30,32,37-38,49H,12-15,17-18,23-26,28H2,1-4H3,(H,50,56)(H,51,57)/t29-,30+,32-,37?,38?/m0/s1
InChIKeyWTGGIKGYKOZWMV-WAFRXHBPSA-N
XLogP6.51
TPSA125.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.00
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[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]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide?
The IUPAC name of N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide (CID 59190570) is N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[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]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide?
The canonical SMILES for N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide is Cc1cccc2nc(C(=O)NC3CCC(NC(=O)c4cc(F)cnc4Oc4cccc(-c5ccc(CN6C[C@@H](C)N[C@@H](C)C6)cc5CN5CCOC[C@@H]5C)c4)CC3)cn12.
What is the InChIKey of N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide?
The InChIKey is WTGGIKGYKOZWMV-WAFRXHBPSA-N. The full InChI is InChI=1S/C46H55FN8O4/c1-29-23-53(24-30(2)49-29)25-33-11-16-40(35(19-33)26-54-17-18-58-28-32(54)4)34-8-6-9-39(20-34)59-46-41(21-36(47)22-48-46)44(56)50-37-12-14-38(15-13-37)51-45(57)42-27-55-31(3)7-5-10-43(55)52-42/h5-11,16,19-22,27,29-30,32,37-38,49H,12-15,17-18,23-26,28H2,1-4H3,(H,50,56)(H,51,57)/t29-,30+,32-,37?,38?/m0/s1.
What are the key properties of N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide?
N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide has a molecular weight of 803.00 g/mol, XLogP of 6.51, 11 rotatable bonds, 3 hydrogen bond donors, and 10 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]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide is sourced from PubChem (CID 59190570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).