4-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]piperidine-1-carboxylic acid

C₃₉H₃₈FN₇O₅ — CID 142721303

About 4-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]piperidine-1-carboxylic acid

4-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]piperidine-1-carboxylic acid (PubChem CID 142721303) has the molecular formula C₃₉H₃₈FN₇O₅ and a molecular weight of 703.78 g/mol. Its IUPAC name is 4-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]piperidine-1-carboxylic acid
• PubChem CID: 142721303
• Molecular Formula: C₃₉H₃₈FN₇O₅
• Molecular Weight: 703.78 g/mol
• Exact Mass: 703.29
• IUPAC Name: 4-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]piperidine-1-carboxylic acid
• SMILES: CC(=O)OCc1c(-c2cc(Nc3ccc(C4CCN(C(=O)O)CC4)cn3)c3nccn3c2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O
• InChI: InChI=1S/C39H38FN7O5/c1-23(48)52-22-30-29(6-5-7-33(30)47-37(49)35-26(20-43-47)16-28(18-31(35)40)39(2,3)4)27-17-32(36-41-12-15-46(36)21-27)44-34-9-8-25(19-42-34)24-10-13-45(14-11-24)38(50)51/h5-9,12,15-21,24H,10-11,13-14,22H2,1-4H3,(H,42,44)(H,50,51)
• InChIKey: JOOVVRYMFJYWRD-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 143.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.78
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]piperidine-1-carboxylic acid?

The IUPAC name of 4-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]piperidine-1-carboxylic acid (CID 142721303) is 4-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]piperidine-1-carboxylic acid is CC(=O)OCc1c(-c2cc(Nc3ccc(C4CCN(C(=O)O)CC4)cn3)c3nccn3c2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.

What is the InChIKey of 4-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]piperidine-1-carboxylic acid?

The InChIKey is JOOVVRYMFJYWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38FN7O5/c1-23(48)52-22-30-29(6-5-7-33(30)47-37(49)35-26(20-43-47)16-28(18-31(35)40)39(2,3)4)27-17-32(36-41-12-15-46(36)21-27)44-34-9-8-25(19-42-34)24-10-13-45(14-11-24)38(50)51/h5-9,12,15-21,24H,10-11,13-14,22H2,1-4H3,(H,42,44)(H,50,51).

What are the key properties of 4-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]piperidine-1-carboxylic acid?

4-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]piperidine-1-carboxylic acid has a molecular weight of 703.78 g/mol, XLogP of 7.20, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]amino]-3-pyridinyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 142721303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142721303 — identifiers, structure, computed properties (public domain)

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