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

C39H41FN6O4 — CID 59190565

IUPACN-[4-[[5-fluoro-2-[3-[4-(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(CN6CCCOCC6)cc5)c4)CC3)cn12
InChIInChI=1S/C39H41FN6O4/c1-26-5-2-8-36-44-35(25-46(26)36)38(48)43-32-15-13-31(14-16-32)42-37(47)34-22-30(40)23-41-39(34)50-33-7-3-6-29(21-33)28-11-9-27(10-12-28)24-45-17-4-19-49-20-18-45/h2-3,5-12,21-23,25,31-32H,4,13-20,24H2,1H3,(H,42,47)(H,43,48)
InChIKeyNVWPLACNJIFCAK-UHFFFAOYSA-N
MW676.79 g/mol
LogP6.33
Rot. Bonds9

About N-[4-[[5-fluoro-2-[3-[4-(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-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide (PubChem CID 59190565) has the molecular formula C39H41FN6O4 and a molecular weight of 676.79 g/mol. Its IUPAC name is N-[4-[[5-fluoro-2-[3-[4-(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-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide
PubChem CID59190565
Molecular FormulaC39H41FN6O4
Molecular Weight676.79 g/mol
Exact Mass676.32
IUPAC NameN-[4-[[5-fluoro-2-[3-[4-(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(CN6CCCOCC6)cc5)c4)CC3)cn12
InChIInChI=1S/C39H41FN6O4/c1-26-5-2-8-36-44-35(25-46(26)36)38(48)43-32-15-13-31(14-16-32)42-37(47)34-22-30(40)23-41-39(34)50-33-7-3-6-29(21-33)28-11-9-27(10-12-28)24-45-17-4-19-49-20-18-45/h2-3,5-12,21-23,25,31-32H,4,13-20,24H2,1H3,(H,42,47)(H,43,48)
InChIKeyNVWPLACNJIFCAK-UHFFFAOYSA-N
XLogP6.33
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.79
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[[5-fluoro-2-[3-[4-(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-(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-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide (CID 59190565) is N-[4-[[5-fluoro-2-[3-[4-(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-(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-(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(CN6CCCOCC6)cc5)c4)CC3)cn12.
What is the InChIKey of N-[4-[[5-fluoro-2-[3-[4-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide?
The InChIKey is NVWPLACNJIFCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41FN6O4/c1-26-5-2-8-36-44-35(25-46(26)36)38(48)43-32-15-13-31(14-16-32)42-37(47)34-22-30(40)23-41-39(34)50-33-7-3-6-29(21-33)28-11-9-27(10-12-28)24-45-17-4-19-49-20-18-45/h2-3,5-12,21-23,25,31-32H,4,13-20,24H2,1H3,(H,42,47)(H,43,48).
What are the key properties of N-[4-[[5-fluoro-2-[3-[4-(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-(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 676.79 g/mol, XLogP of 6.33, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-fluoro-2-[3-[4-(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 59190565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).