3-[acetyl-[5-fluoro-3-[2-[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]acetyl]-2-pyridinyl]amino]benzoic acid

C30H27F2N5O5 — CID 70295600

IUPAC3-[acetyl-[5-fluoro-3-[2-[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]acetyl]-2-pyridinyl]amino]benzoic acid
SMILESCC(=O)N(c1cccc(C(=O)O)c1)c1ncc(F)cc1C(=O)CC1CCC(NC(=O)c2cn3cc(F)ccc3n2)CC1
InChIInChI=1S/C30H27F2N5O5/c1-17(38)37(23-4-2-3-19(12-23)30(41)42)28-24(13-21(32)14-33-28)26(39)11-18-5-8-22(9-6-18)34-29(40)25-16-36-15-20(31)7-10-27(36)35-25/h2-4,7,10,12-16,18,22H,5-6,8-9,11H2,1H3,(H,34,40)(H,41,42)
InChIKeyWOBOBVXHSXAAML-UHFFFAOYSA-N
MW575.57 g/mol
LogP4.95
Rot. Bonds8

About 3-[acetyl-[5-fluoro-3-[2-[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]acetyl]-2-pyridinyl]amino]benzoic acid

3-[acetyl-[5-fluoro-3-[2-[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]acetyl]-2-pyridinyl]amino]benzoic acid (PubChem CID 70295600) has the molecular formula C30H27F2N5O5 and a molecular weight of 575.57 g/mol. Its IUPAC name is 3-[acetyl-[5-fluoro-3-[2-[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]acetyl]-2-pyridinyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[acetyl-[5-fluoro-3-[2-[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]acetyl]-2-pyridinyl]amino]benzoic acid
PubChem CID70295600
Molecular FormulaC30H27F2N5O5
Molecular Weight575.57 g/mol
Exact Mass575.20
IUPAC Name3-[acetyl-[5-fluoro-3-[2-[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]acetyl]-2-pyridinyl]amino]benzoic acid
SMILESCC(=O)N(c1cccc(C(=O)O)c1)c1ncc(F)cc1C(=O)CC1CCC(NC(=O)c2cn3cc(F)ccc3n2)CC1
InChIInChI=1S/C30H27F2N5O5/c1-17(38)37(23-4-2-3-19(12-23)30(41)42)28-24(13-21(32)14-33-28)26(39)11-18-5-8-22(9-6-18)34-29(40)25-16-36-15-20(31)7-10-27(36)35-25/h2-4,7,10,12-16,18,22H,5-6,8-9,11H2,1H3,(H,34,40)(H,41,42)
InChIKeyWOBOBVXHSXAAML-UHFFFAOYSA-N
XLogP4.95
TPSA133.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.57
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[acetyl-[5-fluoro-3-[2-[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]acetyl]-2-pyridinyl]amino]benzoic acid?
The IUPAC name of 3-[acetyl-[5-fluoro-3-[2-[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]acetyl]-2-pyridinyl]amino]benzoic acid (CID 70295600) is 3-[acetyl-[5-fluoro-3-[2-[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]acetyl]-2-pyridinyl]amino]benzoic acid.
What is the SMILES notation for 3-[acetyl-[5-fluoro-3-[2-[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]acetyl]-2-pyridinyl]amino]benzoic acid?
The canonical SMILES for 3-[acetyl-[5-fluoro-3-[2-[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]acetyl]-2-pyridinyl]amino]benzoic acid is CC(=O)N(c1cccc(C(=O)O)c1)c1ncc(F)cc1C(=O)CC1CCC(NC(=O)c2cn3cc(F)ccc3n2)CC1.
What is the InChIKey of 3-[acetyl-[5-fluoro-3-[2-[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]acetyl]-2-pyridinyl]amino]benzoic acid?
The InChIKey is WOBOBVXHSXAAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N5O5/c1-17(38)37(23-4-2-3-19(12-23)30(41)42)28-24(13-21(32)14-33-28)26(39)11-18-5-8-22(9-6-18)34-29(40)25-16-36-15-20(31)7-10-27(36)35-25/h2-4,7,10,12-16,18,22H,5-6,8-9,11H2,1H3,(H,34,40)(H,41,42).
What are the key properties of 3-[acetyl-[5-fluoro-3-[2-[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]acetyl]-2-pyridinyl]amino]benzoic acid?
3-[acetyl-[5-fluoro-3-[2-[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]acetyl]-2-pyridinyl]amino]benzoic acid has a molecular weight of 575.57 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl-[5-fluoro-3-[2-[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]acetyl]-2-pyridinyl]amino]benzoic acid is sourced from PubChem (CID 70295600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).