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

C40H44FN7O3 — CID 59190503

IUPACN-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-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)cc5)c4)CC3)cn12
InChIInChI=1S/C40H44FN7O3/c1-25-21-47(22-26(2)43-25)23-28-10-12-29(13-11-28)30-7-5-8-34(18-30)51-40-35(19-31(41)20-42-40)38(49)44-32-14-16-33(17-15-32)45-39(50)36-24-48-27(3)6-4-9-37(48)46-36/h4-13,18-20,24-26,32-33,43H,14-17,21-23H2,1-3H3,(H,44,49)(H,45,50)/t25-,26+,32?,33?
InChIKeyQRGFWLQABJUBCF-CMUINETFSA-N
MW689.84 g/mol
LogP6.29
Rot. Bonds9

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

N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide (PubChem CID 59190503) has the molecular formula C40H44FN7O3 and a molecular weight of 689.84 g/mol. Its IUPAC name is N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-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-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide
PubChem CID59190503
Molecular FormulaC40H44FN7O3
Molecular Weight689.84 g/mol
Exact Mass689.35
IUPAC NameN-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-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)cc5)c4)CC3)cn12
InChIInChI=1S/C40H44FN7O3/c1-25-21-47(22-26(2)43-25)23-28-10-12-29(13-11-28)30-7-5-8-34(18-30)51-40-35(19-31(41)20-42-40)38(49)44-32-14-16-33(17-15-32)45-39(50)36-24-48-27(3)6-4-9-37(48)46-36/h4-13,18-20,24-26,32-33,43H,14-17,21-23H2,1-3H3,(H,44,49)(H,45,50)/t25-,26+,32?,33?
InChIKeyQRGFWLQABJUBCF-CMUINETFSA-N
XLogP6.29
TPSA112.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.84
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-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-[[(3S,5R)-3,5-dimethylpiperazin-1-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-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide (CID 59190503) is N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-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-[[(3S,5R)-3,5-dimethylpiperazin-1-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-[[(3S,5R)-3,5-dimethylpiperazin-1-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)cc5)c4)CC3)cn12.
What is the InChIKey of N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide?
The InChIKey is QRGFWLQABJUBCF-CMUINETFSA-N. The full InChI is InChI=1S/C40H44FN7O3/c1-25-21-47(22-26(2)43-25)23-28-10-12-29(13-11-28)30-7-5-8-34(18-30)51-40-35(19-31(41)20-42-40)38(49)44-32-14-16-33(17-15-32)45-39(50)36-24-48-27(3)6-4-9-37(48)46-36/h4-13,18-20,24-26,32-33,43H,14-17,21-23H2,1-3H3,(H,44,49)(H,45,50)/t25-,26+,32?,33?.
What are the key properties of N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide?
N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide has a molecular weight of 689.84 g/mol, XLogP of 6.29, 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-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide is sourced from PubChem (CID 59190503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).