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

C38H38F2N6O5 — CID 59190429

IUPAC6-fluoro-N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]imidazo[1,2-a]pyridine-2-carboxamide
SMILESO=C(NC1CCC(NC(=O)c2cc(F)cnc2Oc2cccc(-c3ccc(O)cc3CN3CCCOCC3)c2)CC1)c1cn2cc(F)ccc2n1
InChIInChI=1S/C38H38F2N6O5/c39-26-5-12-35-44-34(23-46(35)22-26)37(49)43-29-8-6-28(7-9-29)42-36(48)33-19-27(40)20-41-38(33)51-31-4-1-3-24(18-31)32-11-10-30(47)17-25(32)21-45-13-2-15-50-16-14-45/h1,3-5,10-12,17-20,22-23,28-29,47H,2,6-9,13-16,21H2,(H,42,48)(H,43,49)
InChIKeyZNOLBJWRZRPJPY-UHFFFAOYSA-N
MW696.76 g/mol
LogP5.87
Rot. Bonds9

About 6-fluoro-N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]imidazo[1,2-a]pyridine-2-carboxamide

6-fluoro-N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]imidazo[1,2-a]pyridine-2-carboxamide (PubChem CID 59190429) has the molecular formula C38H38F2N6O5 and a molecular weight of 696.76 g/mol. Its IUPAC name is 6-fluoro-N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]imidazo[1,2-a]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]imidazo[1,2-a]pyridine-2-carboxamide
PubChem CID59190429
Molecular FormulaC38H38F2N6O5
Molecular Weight696.76 g/mol
Exact Mass696.29
IUPAC Name6-fluoro-N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]imidazo[1,2-a]pyridine-2-carboxamide
SMILESO=C(NC1CCC(NC(=O)c2cc(F)cnc2Oc2cccc(-c3ccc(O)cc3CN3CCCOCC3)c2)CC1)c1cn2cc(F)ccc2n1
InChIInChI=1S/C38H38F2N6O5/c39-26-5-12-35-44-34(23-46(35)22-26)37(49)43-29-8-6-28(7-9-29)42-36(48)33-19-27(40)20-41-38(33)51-31-4-1-3-24(18-31)32-11-10-30(47)17-25(32)21-45-13-2-15-50-16-14-45/h1,3-5,10-12,17-20,22-23,28-29,47H,2,6-9,13-16,21H2,(H,42,48)(H,43,49)
InChIKeyZNOLBJWRZRPJPY-UHFFFAOYSA-N
XLogP5.87
TPSA130.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.76
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 6-fluoro-N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]imidazo[1,2-a]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]imidazo[1,2-a]pyridine-2-carboxamide?
The IUPAC name of 6-fluoro-N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]imidazo[1,2-a]pyridine-2-carboxamide (CID 59190429) is 6-fluoro-N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]imidazo[1,2-a]pyridine-2-carboxamide.
What is the SMILES notation for 6-fluoro-N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]imidazo[1,2-a]pyridine-2-carboxamide?
The canonical SMILES for 6-fluoro-N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]imidazo[1,2-a]pyridine-2-carboxamide is O=C(NC1CCC(NC(=O)c2cc(F)cnc2Oc2cccc(-c3ccc(O)cc3CN3CCCOCC3)c2)CC1)c1cn2cc(F)ccc2n1.
What is the InChIKey of 6-fluoro-N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]imidazo[1,2-a]pyridine-2-carboxamide?
The InChIKey is ZNOLBJWRZRPJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38F2N6O5/c39-26-5-12-35-44-34(23-46(35)22-26)37(49)43-29-8-6-28(7-9-29)42-36(48)33-19-27(40)20-41-38(33)51-31-4-1-3-24(18-31)32-11-10-30(47)17-25(32)21-45-13-2-15-50-16-14-45/h1,3-5,10-12,17-20,22-23,28-29,47H,2,6-9,13-16,21H2,(H,42,48)(H,43,49).
What are the key properties of 6-fluoro-N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]imidazo[1,2-a]pyridine-2-carboxamide?
6-fluoro-N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]imidazo[1,2-a]pyridine-2-carboxamide has a molecular weight of 696.76 g/mol, XLogP of 5.87, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]imidazo[1,2-a]pyridine-2-carboxamide is sourced from PubChem (CID 59190429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).