2-fluoro-4-[8-fluoro-3-(quinolin-6-ylmethyl)imidazo[1,2-a]pyridin-6-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide

C31H29F2N5O — CID 71666958

IUPAC2-fluoro-4-[8-fluoro-3-(quinolin-6-ylmethyl)imidazo[1,2-a]pyridin-6-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
SMILESO=C(NCCCN1CCCC1)c1ccc(-c2cc(F)c3ncc(Cc4ccc5ncccc5c4)n3c2)cc1F
InChIInChI=1S/C31H29F2N5O/c32-27-17-22(7-8-26(27)31(39)35-11-4-14-37-12-1-2-13-37)24-18-28(33)30-36-19-25(38(30)20-24)16-21-6-9-29-23(15-21)5-3-10-34-29/h3,5-10,15,17-20H,1-2,4,11-14,16H2,(H,35,39)
InChIKeyJUOFREXDFXGTPP-UHFFFAOYSA-N
MW525.60 g/mol
LogP5.63
Rot. Bonds8

About 2-fluoro-4-[8-fluoro-3-(quinolin-6-ylmethyl)imidazo[1,2-a]pyridin-6-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide

2-fluoro-4-[8-fluoro-3-(quinolin-6-ylmethyl)imidazo[1,2-a]pyridin-6-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide (PubChem CID 71666958) has the molecular formula C31H29F2N5O and a molecular weight of 525.60 g/mol. Its IUPAC name is 2-fluoro-4-[8-fluoro-3-(quinolin-6-ylmethyl)imidazo[1,2-a]pyridin-6-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide.

Molecular Properties

Compound Name2-fluoro-4-[8-fluoro-3-(quinolin-6-ylmethyl)imidazo[1,2-a]pyridin-6-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
PubChem CID71666958
Molecular FormulaC31H29F2N5O
Molecular Weight525.60 g/mol
Exact Mass525.23
IUPAC Name2-fluoro-4-[8-fluoro-3-(quinolin-6-ylmethyl)imidazo[1,2-a]pyridin-6-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
SMILESO=C(NCCCN1CCCC1)c1ccc(-c2cc(F)c3ncc(Cc4ccc5ncccc5c4)n3c2)cc1F
InChIInChI=1S/C31H29F2N5O/c32-27-17-22(7-8-26(27)31(39)35-11-4-14-37-12-1-2-13-37)24-18-28(33)30-36-19-25(38(30)20-24)16-21-6-9-29-23(15-21)5-3-10-34-29/h3,5-10,15,17-20H,1-2,4,11-14,16H2,(H,35,39)
InChIKeyJUOFREXDFXGTPP-UHFFFAOYSA-N
XLogP5.63
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.60
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[8-fluoro-3-(quinolin-6-ylmethyl)imidazo[1,2-a]pyridin-6-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?
The IUPAC name of 2-fluoro-4-[8-fluoro-3-(quinolin-6-ylmethyl)imidazo[1,2-a]pyridin-6-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide (CID 71666958) is 2-fluoro-4-[8-fluoro-3-(quinolin-6-ylmethyl)imidazo[1,2-a]pyridin-6-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide.
What is the SMILES notation for 2-fluoro-4-[8-fluoro-3-(quinolin-6-ylmethyl)imidazo[1,2-a]pyridin-6-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?
The canonical SMILES for 2-fluoro-4-[8-fluoro-3-(quinolin-6-ylmethyl)imidazo[1,2-a]pyridin-6-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide is O=C(NCCCN1CCCC1)c1ccc(-c2cc(F)c3ncc(Cc4ccc5ncccc5c4)n3c2)cc1F.
What is the InChIKey of 2-fluoro-4-[8-fluoro-3-(quinolin-6-ylmethyl)imidazo[1,2-a]pyridin-6-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?
The InChIKey is JUOFREXDFXGTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N5O/c32-27-17-22(7-8-26(27)31(39)35-11-4-14-37-12-1-2-13-37)24-18-28(33)30-36-19-25(38(30)20-24)16-21-6-9-29-23(15-21)5-3-10-34-29/h3,5-10,15,17-20H,1-2,4,11-14,16H2,(H,35,39).
What are the key properties of 2-fluoro-4-[8-fluoro-3-(quinolin-6-ylmethyl)imidazo[1,2-a]pyridin-6-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?
2-fluoro-4-[8-fluoro-3-(quinolin-6-ylmethyl)imidazo[1,2-a]pyridin-6-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide has a molecular weight of 525.60 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[8-fluoro-3-(quinolin-6-ylmethyl)imidazo[1,2-a]pyridin-6-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide is sourced from PubChem (CID 71666958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).