4-[3-[[5-fluoro-3-[[4-[(5-methylimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]-3-(morpholin-4-ylmethyl)benzoic acid

C39H39FN6O6 — CID 59190571

IUPAC4-[3-[[5-fluoro-3-[[4-[(5-methylimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]-3-(morpholin-4-ylmethyl)benzoic acid
SMILESCc1cccc2nc(C(=O)NC3CCC(NC(=O)c4cc(F)cnc4Oc4cccc(-c5ccc(C(=O)O)cc5CN5CCOCC5)c4)CC3)cn12
InChIInChI=1S/C39H39FN6O6/c1-24-4-2-7-35-44-34(23-46(24)35)37(48)43-30-11-9-29(10-12-30)42-36(47)33-20-28(40)21-41-38(33)52-31-6-3-5-25(19-31)32-13-8-26(39(49)50)18-27(32)22-45-14-16-51-17-15-45/h2-8,13,18-21,23,29-30H,9-12,14-17,22H2,1H3,(H,42,47)(H,43,48)(H,49,50)
InChIKeyNXNDAWXQFGUHBU-UHFFFAOYSA-N
MW706.78 g/mol
LogP5.64
Rot. Bonds10

About 4-[3-[[5-fluoro-3-[[4-[(5-methylimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]-3-(morpholin-4-ylmethyl)benzoic acid

4-[3-[[5-fluoro-3-[[4-[(5-methylimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]-3-(morpholin-4-ylmethyl)benzoic acid (PubChem CID 59190571) has the molecular formula C39H39FN6O6 and a molecular weight of 706.78 g/mol. Its IUPAC name is 4-[3-[[5-fluoro-3-[[4-[(5-methylimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]-3-(morpholin-4-ylmethyl)benzoic acid.

Molecular Properties

Compound Name4-[3-[[5-fluoro-3-[[4-[(5-methylimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]-3-(morpholin-4-ylmethyl)benzoic acid
PubChem CID59190571
Molecular FormulaC39H39FN6O6
Molecular Weight706.78 g/mol
Exact Mass706.29
IUPAC Name4-[3-[[5-fluoro-3-[[4-[(5-methylimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]-3-(morpholin-4-ylmethyl)benzoic acid
SMILESCc1cccc2nc(C(=O)NC3CCC(NC(=O)c4cc(F)cnc4Oc4cccc(-c5ccc(C(=O)O)cc5CN5CCOCC5)c4)CC3)cn12
InChIInChI=1S/C39H39FN6O6/c1-24-4-2-7-35-44-34(23-46(24)35)37(48)43-30-11-9-29(10-12-30)42-36(47)33-20-28(40)21-41-38(33)52-31-6-3-5-25(19-31)32-13-8-26(39(49)50)18-27(32)22-45-14-16-51-17-15-45/h2-8,13,18-21,23,29-30H,9-12,14-17,22H2,1H3,(H,42,47)(H,43,48)(H,49,50)
InChIKeyNXNDAWXQFGUHBU-UHFFFAOYSA-N
XLogP5.64
TPSA147.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.78
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[3-[[5-fluoro-3-[[4-[(5-methylimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]-3-(morpholin-4-ylmethyl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[5-fluoro-3-[[4-[(5-methylimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]-3-(morpholin-4-ylmethyl)benzoic acid?
The IUPAC name of 4-[3-[[5-fluoro-3-[[4-[(5-methylimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]-3-(morpholin-4-ylmethyl)benzoic acid (CID 59190571) is 4-[3-[[5-fluoro-3-[[4-[(5-methylimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]-3-(morpholin-4-ylmethyl)benzoic acid.
What is the SMILES notation for 4-[3-[[5-fluoro-3-[[4-[(5-methylimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]-3-(morpholin-4-ylmethyl)benzoic acid?
The canonical SMILES for 4-[3-[[5-fluoro-3-[[4-[(5-methylimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]-3-(morpholin-4-ylmethyl)benzoic acid is Cc1cccc2nc(C(=O)NC3CCC(NC(=O)c4cc(F)cnc4Oc4cccc(-c5ccc(C(=O)O)cc5CN5CCOCC5)c4)CC3)cn12.
What is the InChIKey of 4-[3-[[5-fluoro-3-[[4-[(5-methylimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]-3-(morpholin-4-ylmethyl)benzoic acid?
The InChIKey is NXNDAWXQFGUHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39FN6O6/c1-24-4-2-7-35-44-34(23-46(24)35)37(48)43-30-11-9-29(10-12-30)42-36(47)33-20-28(40)21-41-38(33)52-31-6-3-5-25(19-31)32-13-8-26(39(49)50)18-27(32)22-45-14-16-51-17-15-45/h2-8,13,18-21,23,29-30H,9-12,14-17,22H2,1H3,(H,42,47)(H,43,48)(H,49,50).
What are the key properties of 4-[3-[[5-fluoro-3-[[4-[(5-methylimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]-3-(morpholin-4-ylmethyl)benzoic acid?
4-[3-[[5-fluoro-3-[[4-[(5-methylimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]-3-(morpholin-4-ylmethyl)benzoic acid has a molecular weight of 706.78 g/mol, XLogP of 5.64, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[5-fluoro-3-[[4-[(5-methylimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]carbamoyl]-2-pyridinyl]oxy]phenyl]-3-(morpholin-4-ylmethyl)benzoic acid is sourced from PubChem (CID 59190571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).