3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)-N-(imidazo[1,2-a]pyridin-6-ylmethyl)quinoxaline-6-carboxamide

C29H20F2N6O2 — CID 118453972

IUPAC3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)-N-(imidazo[1,2-a]pyridin-6-ylmethyl)quinoxaline-6-carboxamide
SMILESCOc1cc(-c2nc3cc(C(=O)NCc4ccc5nccn5c4)ccc3nc2-c2ccc(F)cc2)c(F)cn1
InChIInChI=1S/C29H20F2N6O2/c1-39-26-13-21(22(31)15-33-26)28-27(18-3-6-20(30)7-4-18)35-23-8-5-19(12-24(23)36-28)29(38)34-14-17-2-9-25-32-10-11-37(25)16-17/h2-13,15-16H,14H2,1H3,(H,34,38)
InChIKeyIRMDMDPTKMWIAB-UHFFFAOYSA-N
MW522.52 g/mol
LogP5.22
Rot. Bonds6

About 3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)-N-(imidazo[1,2-a]pyridin-6-ylmethyl)quinoxaline-6-carboxamide

3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)-N-(imidazo[1,2-a]pyridin-6-ylmethyl)quinoxaline-6-carboxamide (PubChem CID 118453972) has the molecular formula C29H20F2N6O2 and a molecular weight of 522.52 g/mol. Its IUPAC name is 3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)-N-(imidazo[1,2-a]pyridin-6-ylmethyl)quinoxaline-6-carboxamide.

Molecular Properties

Compound Name3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)-N-(imidazo[1,2-a]pyridin-6-ylmethyl)quinoxaline-6-carboxamide
PubChem CID118453972
Molecular FormulaC29H20F2N6O2
Molecular Weight522.52 g/mol
Exact Mass522.16
IUPAC Name3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)-N-(imidazo[1,2-a]pyridin-6-ylmethyl)quinoxaline-6-carboxamide
SMILESCOc1cc(-c2nc3cc(C(=O)NCc4ccc5nccn5c4)ccc3nc2-c2ccc(F)cc2)c(F)cn1
InChIInChI=1S/C29H20F2N6O2/c1-39-26-13-21(22(31)15-33-26)28-27(18-3-6-20(30)7-4-18)35-23-8-5-19(12-24(23)36-28)29(38)34-14-17-2-9-25-32-10-11-37(25)16-17/h2-13,15-16H,14H2,1H3,(H,34,38)
InChIKeyIRMDMDPTKMWIAB-UHFFFAOYSA-N
XLogP5.22
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.52
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)-N-(imidazo[1,2-a]pyridin-6-ylmethyl)quinoxaline-6-carboxamide?
The IUPAC name of 3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)-N-(imidazo[1,2-a]pyridin-6-ylmethyl)quinoxaline-6-carboxamide (CID 118453972) is 3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)-N-(imidazo[1,2-a]pyridin-6-ylmethyl)quinoxaline-6-carboxamide.
What is the SMILES notation for 3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)-N-(imidazo[1,2-a]pyridin-6-ylmethyl)quinoxaline-6-carboxamide?
The canonical SMILES for 3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)-N-(imidazo[1,2-a]pyridin-6-ylmethyl)quinoxaline-6-carboxamide is COc1cc(-c2nc3cc(C(=O)NCc4ccc5nccn5c4)ccc3nc2-c2ccc(F)cc2)c(F)cn1.
What is the InChIKey of 3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)-N-(imidazo[1,2-a]pyridin-6-ylmethyl)quinoxaline-6-carboxamide?
The InChIKey is IRMDMDPTKMWIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F2N6O2/c1-39-26-13-21(22(31)15-33-26)28-27(18-3-6-20(30)7-4-18)35-23-8-5-19(12-24(23)36-28)29(38)34-14-17-2-9-25-32-10-11-37(25)16-17/h2-13,15-16H,14H2,1H3,(H,34,38).
What are the key properties of 3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)-N-(imidazo[1,2-a]pyridin-6-ylmethyl)quinoxaline-6-carboxamide?
3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)-N-(imidazo[1,2-a]pyridin-6-ylmethyl)quinoxaline-6-carboxamide has a molecular weight of 522.52 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)-N-(imidazo[1,2-a]pyridin-6-ylmethyl)quinoxaline-6-carboxamide is sourced from PubChem (CID 118453972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).