2-[1-[(2-chloro-4-fluorophenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]acetic acid

C26H22ClFN2O3 — CID 126659662

IUPAC2-[1-[(2-chloro-4-fluorophenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]acetic acid
SMILESCc1nc2c(ccn2Cc2ccc(F)cc2Cl)c(-c2ccc3c(c2)CCCO3)c1CC(=O)O
InChIInChI=1S/C26H22ClFN2O3/c1-15-21(13-24(31)32)25(17-5-7-23-16(11-17)3-2-10-33-23)20-8-9-30(26(20)29-15)14-18-4-6-19(28)12-22(18)27/h4-9,11-12H,2-3,10,13-14H2,1H3,(H,31,32)
InChIKeyCRVHTUUCUJXXTH-UHFFFAOYSA-N
MW464.92 g/mol
LogP5.80
Rot. Bonds5

About 2-[1-[(2-chloro-4-fluorophenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]acetic acid

2-[1-[(2-chloro-4-fluorophenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]acetic acid (PubChem CID 126659662) has the molecular formula C26H22ClFN2O3 and a molecular weight of 464.92 g/mol. Its IUPAC name is 2-[1-[(2-chloro-4-fluorophenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2-chloro-4-fluorophenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]acetic acid
PubChem CID126659662
Molecular FormulaC26H22ClFN2O3
Molecular Weight464.92 g/mol
Exact Mass464.13
IUPAC Name2-[1-[(2-chloro-4-fluorophenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]acetic acid
SMILESCc1nc2c(ccn2Cc2ccc(F)cc2Cl)c(-c2ccc3c(c2)CCCO3)c1CC(=O)O
InChIInChI=1S/C26H22ClFN2O3/c1-15-21(13-24(31)32)25(17-5-7-23-16(11-17)3-2-10-33-23)20-8-9-30(26(20)29-15)14-18-4-6-19(28)12-22(18)27/h4-9,11-12H,2-3,10,13-14H2,1H3,(H,31,32)
InChIKeyCRVHTUUCUJXXTH-UHFFFAOYSA-N
XLogP5.80
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.92
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(2-chloro-5-fluorophenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71597356
(2R)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 126659700
2-[6-amino-4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]acetic acid
CID 126615689
2-[6-amino-4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
CID 145260950
2-[4-(4-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]acetic acid
CID 126659575
(2R)-2-[1-[(3,4-difluorophenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71209127
2-[1-[(3,4-difluorophenyl)methyl]-4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]acetic acid
CID 126659724
2-[1-[(2,3-difluorophenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid
CID 126659571
2-[1-[(4-fluoro-2-methylphenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 78036893
2-[6-amino-4-(3,4-dihydro-2H-chromen-6-yl)-5-[2-[(3-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
CID 145260916
2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(oxetan-3-ylmethoxymethyl)-3-pyridinyl]acetic acid
CID 126615449
2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[[methyl(oxan-4-ylmethyl)amino]methyl]-3-pyridinyl]acetic acid
CID 126617453

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-chloro-4-fluorophenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]acetic acid?
The IUPAC name of 2-[1-[(2-chloro-4-fluorophenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]acetic acid (CID 126659662) is 2-[1-[(2-chloro-4-fluorophenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]acetic acid.
What is the SMILES notation for 2-[1-[(2-chloro-4-fluorophenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]acetic acid?
The canonical SMILES for 2-[1-[(2-chloro-4-fluorophenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]acetic acid is Cc1nc2c(ccn2Cc2ccc(F)cc2Cl)c(-c2ccc3c(c2)CCCO3)c1CC(=O)O.
What is the InChIKey of 2-[1-[(2-chloro-4-fluorophenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]acetic acid?
The InChIKey is CRVHTUUCUJXXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN2O3/c1-15-21(13-24(31)32)25(17-5-7-23-16(11-17)3-2-10-33-23)20-8-9-30(26(20)29-15)14-18-4-6-19(28)12-22(18)27/h4-9,11-12H,2-3,10,13-14H2,1H3,(H,31,32).
What are the key properties of 2-[1-[(2-chloro-4-fluorophenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]acetic acid?
2-[1-[(2-chloro-4-fluorophenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]acetic acid has a molecular weight of 464.92 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-chloro-4-fluorophenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]acetic acid is sourced from PubChem (CID 126659662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).