2-[4-[[3,6-dichloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid

C27H29Cl2F2N3O4 — CID 118908507

IUPAC2-[4-[[3,6-dichloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1CCC(Oc2[nH]c3cc(Cl)c(-c4c(F)cc(N5CCOCC5)cc4F)nc3c2Cl)CC1
InChIInChI=1S/C27H29Cl2F2N3O4/c1-27(2,26(35)36)14-3-5-16(6-4-14)38-25-22(29)24-20(32-25)13-17(28)23(33-24)21-18(30)11-15(12-19(21)31)34-7-9-37-10-8-34/h11-14,16,32H,3-10H2,1-2H3,(H,35,36)
InChIKeyQUDJNLDQZBJENN-UHFFFAOYSA-N
MW568.45 g/mol
LogP6.70
Rot. Bonds6

About 2-[4-[[3,6-dichloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid

2-[4-[[3,6-dichloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid (PubChem CID 118908507) has the molecular formula C27H29Cl2F2N3O4 and a molecular weight of 568.45 g/mol. Its IUPAC name is 2-[4-[[3,6-dichloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[3,6-dichloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid
PubChem CID118908507
Molecular FormulaC27H29Cl2F2N3O4
Molecular Weight568.45 g/mol
Exact Mass567.15
IUPAC Name2-[4-[[3,6-dichloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1CCC(Oc2[nH]c3cc(Cl)c(-c4c(F)cc(N5CCOCC5)cc4F)nc3c2Cl)CC1
InChIInChI=1S/C27H29Cl2F2N3O4/c1-27(2,26(35)36)14-3-5-16(6-4-14)38-25-22(29)24-20(32-25)13-17(28)23(33-24)21-18(30)11-15(12-19(21)31)34-7-9-37-10-8-34/h11-14,16,32H,3-10H2,1-2H3,(H,35,36)
InChIKeyQUDJNLDQZBJENN-UHFFFAOYSA-N
XLogP6.70
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.45
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[3,6-dichloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid with MolForge

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Related Compounds

5-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-methylbenzoic acid
CID 118243511
N-[2-[4-[[3-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]phenyl]propan-2-yl]acetamide
CID 118243512
2-[4-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid
CID 118908501
[(2S,4S)-4-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol
CID 118908511
4-[4-[3,6-dichloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]cyclohex-3-ene-1-carboxylic acid
CID 118908628
(3R)-1-[4-[3,6-dichloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]pyrrolidin-3-ol
CID 118908630
4-[4-[6-chloro-2-[(3S)-oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]cyclohex-3-ene-1-carboxylic acid
CID 118908644
[(2S,4S)-4-[[3,6-dichloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol
CID 118908645
2-[4-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid
CID 118908721
2-[4-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid
CID 118908771
2-[4-[[6-chloro-5-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid
CID 118908826
2-[4-[[6-chloro-5-[2,6-difluoro-4-[(3R)-3-hydroxypyrrolidin-1-yl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid
CID 118908899

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3,6-dichloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[3,6-dichloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid (CID 118908507) is 2-[4-[[3,6-dichloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[3,6-dichloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[3,6-dichloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid is CC(C)(C(=O)O)C1CCC(Oc2[nH]c3cc(Cl)c(-c4c(F)cc(N5CCOCC5)cc4F)nc3c2Cl)CC1.
What is the InChIKey of 2-[4-[[3,6-dichloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid?
The InChIKey is QUDJNLDQZBJENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2F2N3O4/c1-27(2,26(35)36)14-3-5-16(6-4-14)38-25-22(29)24-20(32-25)13-17(28)23(33-24)21-18(30)11-15(12-19(21)31)34-7-9-37-10-8-34/h11-14,16,32H,3-10H2,1-2H3,(H,35,36).
What are the key properties of 2-[4-[[3,6-dichloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid?
2-[4-[[3,6-dichloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid has a molecular weight of 568.45 g/mol, XLogP of 6.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3,6-dichloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid is sourced from PubChem (CID 118908507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).