2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(2-imidazo[1,2-a]pyridin-6-yl-4-pyridinyl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C37H36FN5O4 — CID 123537823

IUPAC2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(2-imidazo[1,2-a]pyridin-6-yl-4-pyridinyl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cc(-c3ccnc(-c4ccc5nccn5c4)c3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C37H36FN5O4/c1-20-24-8-7-15-46-33(24)27(38)17-25(20)32-26-18-29(22-11-12-39-28(16-22)23-9-10-30-40-13-14-43(30)19-23)42(6)35(26)41-21(2)31(32)34(36(44)45)47-37(3,4)5/h9-14,16-19,34H,7-8,15H2,1-6H3,(H,44,45)
InChIKeyBBVZRZRVEYKZGE-UHFFFAOYSA-N
MW633.72 g/mol
LogP7.64
Rot. Bonds6

About 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(2-imidazo[1,2-a]pyridin-6-yl-4-pyridinyl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(2-imidazo[1,2-a]pyridin-6-yl-4-pyridinyl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 123537823) has the molecular formula C37H36FN5O4 and a molecular weight of 633.72 g/mol. Its IUPAC name is 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(2-imidazo[1,2-a]pyridin-6-yl-4-pyridinyl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(2-imidazo[1,2-a]pyridin-6-yl-4-pyridinyl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID123537823
Molecular FormulaC37H36FN5O4
Molecular Weight633.72 g/mol
Exact Mass633.28
IUPAC Name2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(2-imidazo[1,2-a]pyridin-6-yl-4-pyridinyl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cc(-c3ccnc(-c4ccc5nccn5c4)c3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C37H36FN5O4/c1-20-24-8-7-15-46-33(24)27(38)17-25(20)32-26-18-29(22-11-12-39-28(16-22)23-9-10-30-40-13-14-43(30)19-23)42(6)35(26)41-21(2)31(32)34(36(44)45)47-37(3,4)5/h9-14,16-19,34H,7-8,15H2,1-6H3,(H,44,45)
InChIKeyBBVZRZRVEYKZGE-UHFFFAOYSA-N
XLogP7.64
TPSA103.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.72
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(2-imidazo[1,2-a]pyridin-6-yl-4-pyridinyl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Related Compounds

(2S)-2-tert-butoxy-2-[7-(4,4-dimethyl-1-piperidyl)-8-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,5-dimethyl-imidazo[1,2-a]pyridin-6-yl]acetic acid
CID 163359806
(2S)-2-tert-butoxy-2-[7-(4,4-dimethyl-1-piperidyl)-2-ethyl-8-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-5-methyl-imidazo[1,2-a]pyridin-6-yl]acetic acid
CID 168296343
[4-(2-Ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-2,6-dipropyl-phenoxy]-o-tolyl-acetic acid
CID 18950598
(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(3-pyridin-4-ylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 66692354
(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(6-methoxy-3-pyridinyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 66695835
(2s)-Tert-Butoxy[1-(3,4-Difluorobenzyl)-6-Methyl-4-(5-Methyl-3,4-Dihydro-2h-Chromen-6-Yl)-1h-Pyrrolo[2,3-B]pyridin-5-Yl]acetic Acid
CID 71209363
(2S)-2-[8-[2-(benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-7-(4,4-dimethyl-1-piperidyl)-5-methyl-imidazo[1,2-a]pyridin-6-yl]-2-tert-butoxy-acetic acid
CID 168272052
(2S)-2-tert-butoxy-2-[7-(4,4-dimethyl-1-piperidyl)-8-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-5-methyl-imidazo[1,5-a]pyridin-6-yl]acetic acid
CID 168272177
(2S)-2-tert-butoxy-2-[7-(4,4-dimethyl-1-piperidyl)-8-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-isopropyl-5-methyl-imidazo[1,2-a]pyridin-6-yl]acetic acid
CID 168278366
(2S)-2-tert-butoxy-2-[2-cyclopropyl-7-(4,4-dimethyl-1-piperidyl)-8-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-5-methyl-imidazo[1,2-a]pyridin-6-yl]acetic acid
CID 168278405
(2S)-2-tert-butoxy-2-[7-(4,4-dimethyl-1-piperidyl)-8-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-5-methyl-2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]acetic acid
CID 168286430
(2S)-2-tert-butoxy-2-[7-(4,4-dimethyl-1-piperidyl)-8-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-isobutyl-5-methyl-imidazo[1,2-a]pyridin-6-yl]acetic acid
CID 168289132

Frequently Asked Questions

What is the IUPAC name of 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(2-imidazo[1,2-a]pyridin-6-yl-4-pyridinyl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(2-imidazo[1,2-a]pyridin-6-yl-4-pyridinyl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 123537823) is 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(2-imidazo[1,2-a]pyridin-6-yl-4-pyridinyl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(2-imidazo[1,2-a]pyridin-6-yl-4-pyridinyl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(2-imidazo[1,2-a]pyridin-6-yl-4-pyridinyl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(cc(-c3ccnc(-c4ccc5nccn5c4)c3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1C(OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(2-imidazo[1,2-a]pyridin-6-yl-4-pyridinyl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is BBVZRZRVEYKZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36FN5O4/c1-20-24-8-7-15-46-33(24)27(38)17-25(20)32-26-18-29(22-11-12-39-28(16-22)23-9-10-30-40-13-14-43(30)19-23)42(6)35(26)41-21(2)31(32)34(36(44)45)47-37(3,4)5/h9-14,16-19,34H,7-8,15H2,1-6H3,(H,44,45).
What are the key properties of 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(2-imidazo[1,2-a]pyridin-6-yl-4-pyridinyl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(2-imidazo[1,2-a]pyridin-6-yl-4-pyridinyl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 633.72 g/mol, XLogP of 7.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(2-imidazo[1,2-a]pyridin-6-yl-4-pyridinyl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 123537823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).