N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide

C39H41FN6O5 — CID 59190421

IUPACN-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide
SMILESCc1cccc2nc(C(=O)NC3CCC(NC(=O)c4cc(F)cnc4Oc4cccc(-c5ccc(O)cc5CN5CCCOCC5)c4)CC3)cn12
InChIInChI=1S/C39H41FN6O5/c1-25-5-2-8-36-44-35(24-46(25)36)38(49)43-30-11-9-29(10-12-30)42-37(48)34-21-28(40)22-41-39(34)51-32-7-3-6-26(20-32)33-14-13-31(47)19-27(33)23-45-15-4-17-50-18-16-45/h2-3,5-8,13-14,19-22,24,29-30,47H,4,9-12,15-18,23H2,1H3,(H,42,48)(H,43,49)
InChIKeyZZQVIKMAVDANAH-UHFFFAOYSA-N
MW692.79 g/mol
LogP6.04
Rot. Bonds9

About N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide

N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide (PubChem CID 59190421) has the molecular formula C39H41FN6O5 and a molecular weight of 692.79 g/mol. Its IUPAC name is N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide
PubChem CID59190421
Molecular FormulaC39H41FN6O5
Molecular Weight692.79 g/mol
Exact Mass692.31
IUPAC NameN-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide
SMILESCc1cccc2nc(C(=O)NC3CCC(NC(=O)c4cc(F)cnc4Oc4cccc(-c5ccc(O)cc5CN5CCCOCC5)c4)CC3)cn12
InChIInChI=1S/C39H41FN6O5/c1-25-5-2-8-36-44-35(24-46(25)36)38(49)43-30-11-9-29(10-12-30)42-37(48)34-21-28(40)22-41-39(34)51-32-7-3-6-26(20-32)33-14-13-31(47)19-27(33)23-45-15-4-17-50-18-16-45/h2-3,5-8,13-14,19-22,24,29-30,47H,4,9-12,15-18,23H2,1H3,(H,42,48)(H,43,49)
InChIKeyZZQVIKMAVDANAH-UHFFFAOYSA-N
XLogP6.04
TPSA130.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.79
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-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-[[5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide?
The IUPAC name of N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide (CID 59190421) is N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide.
What is the SMILES notation for N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide?
The canonical SMILES for N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide is Cc1cccc2nc(C(=O)NC3CCC(NC(=O)c4cc(F)cnc4Oc4cccc(-c5ccc(O)cc5CN5CCCOCC5)c4)CC3)cn12.
What is the InChIKey of N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide?
The InChIKey is ZZQVIKMAVDANAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41FN6O5/c1-25-5-2-8-36-44-35(24-46(25)36)38(49)43-30-11-9-29(10-12-30)42-37(48)34-21-28(40)22-41-39(34)51-32-7-3-6-26(20-32)33-14-13-31(47)19-27(33)23-45-15-4-17-50-18-16-45/h2-3,5-8,13-14,19-22,24,29-30,47H,4,9-12,15-18,23H2,1H3,(H,42,48)(H,43,49).
What are the key properties of N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide?
N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide has a molecular weight of 692.79 g/mol, XLogP of 6.04, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide is sourced from PubChem (CID 59190421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).