2-[(6R)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]acetic acid

C22H22FN3O3 — CID 90419880

IUPAC2-[(6R)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]acetic acid
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=C[C@@H](C)N(CC(=O)O)CC3)cc12
InChIInChI=1S/C22H22FN3O3/c1-13-9-14(6-8-26(13)12-21(27)28)19-11-18-16(5-7-24-22(18)25-19)17-10-15(23)3-4-20(17)29-2/h3-5,7,9-11,13H,6,8,12H2,1-2H3,(H,24,25)(H,27,28)/t13-/m1/s1
InChIKeyLSYKUEVGNYLHRM-CYBMUJFWSA-N
MW395.43 g/mol
LogP3.94
Rot. Bonds5

About 2-[(6R)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]acetic acid

2-[(6R)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]acetic acid (PubChem CID 90419880) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is 2-[(6R)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(6R)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]acetic acid
PubChem CID90419880
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name2-[(6R)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]acetic acid
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=C[C@@H](C)N(CC(=O)O)CC3)cc12
InChIInChI=1S/C22H22FN3O3/c1-13-9-14(6-8-26(13)12-21(27)28)19-11-18-16(5-7-24-22(18)25-19)17-10-15(23)3-4-20(17)29-2/h3-5,7,9-11,13H,6,8,12H2,1-2H3,(H,24,25)(H,27,28)/t13-/m1/s1
InChIKeyLSYKUEVGNYLHRM-CYBMUJFWSA-N
XLogP3.94
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(6R)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]acetic acid with MolForge

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Related Compounds

methyl 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetate
CID 139208113
2-[4-[(1S)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-1-yl]acetic acid
CID 118897322
2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-6,6-dimethyl-2,5-dihydropyridin-1-yl]acetic acid
CID 90411963
1-[2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-methylurea
CID 90419827
(2S)-1-[2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 90420347
2-[4-[4-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid
CID 118897477
4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-phenyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 118897318
2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepin-1-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 90419978
N-cyclohexyl-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 90421015
2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-1-(3-hydroxy-3-methylazetidin-1-yl)ethanone
CID 90420458
N-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 90419763
1-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-4-carboxylic acid
CID 90420143

Frequently Asked Questions

What is the IUPAC name of 2-[(6R)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]acetic acid?
The IUPAC name of 2-[(6R)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]acetic acid (CID 90419880) is 2-[(6R)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]acetic acid.
What is the SMILES notation for 2-[(6R)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]acetic acid?
The canonical SMILES for 2-[(6R)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]acetic acid is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=C[C@@H](C)N(CC(=O)O)CC3)cc12.
What is the InChIKey of 2-[(6R)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]acetic acid?
The InChIKey is LSYKUEVGNYLHRM-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-13-9-14(6-8-26(13)12-21(27)28)19-11-18-16(5-7-24-22(18)25-19)17-10-15(23)3-4-20(17)29-2/h3-5,7,9-11,13H,6,8,12H2,1-2H3,(H,24,25)(H,27,28)/t13-/m1/s1.
What are the key properties of 2-[(6R)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]acetic acid?
2-[(6R)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]acetic acid has a molecular weight of 395.43 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6R)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]acetic acid is sourced from PubChem (CID 90419880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).