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

C27H31ClFN3O4 — CID 118908771

IUPAC2-[4-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1(F)CCC(Oc2cc3nc(-c4ccc(N5CCOCC5)cc4)c(Cl)cc3[nH]2)CC1
InChIInChI=1S/C27H31ClFN3O4/c1-26(2,25(33)34)27(29)9-7-19(8-10-27)36-23-16-22-21(30-23)15-20(28)24(31-22)17-3-5-18(6-4-17)32-11-13-35-14-12-32/h3-6,15-16,19,30H,7-14H2,1-2H3,(H,33,34)
InChIKeyQDHWJNMIQFPVKV-UHFFFAOYSA-N
MW516.01 g/mol
LogP5.86
Rot. Bonds6

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

2-[4-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid (PubChem CID 118908771) has the molecular formula C27H31ClFN3O4 and a molecular weight of 516.01 g/mol. Its IUPAC name is 2-[4-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid
PubChem CID118908771
Molecular FormulaC27H31ClFN3O4
Molecular Weight516.01 g/mol
Exact Mass515.20
IUPAC Name2-[4-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1(F)CCC(Oc2cc3nc(-c4ccc(N5CCOCC5)cc4)c(Cl)cc3[nH]2)CC1
InChIInChI=1S/C27H31ClFN3O4/c1-26(2,25(33)34)27(29)9-7-19(8-10-27)36-23-16-22-21(30-23)15-20(28)24(31-22)17-3-5-18(6-4-17)32-11-13-35-14-12-32/h3-6,15-16,19,30H,7-14H2,1-2H3,(H,33,34)
InChIKeyQDHWJNMIQFPVKV-UHFFFAOYSA-N
XLogP5.86
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.01
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid?
The IUPAC name of 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) is 2-[4-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid is CC(C)(C(=O)O)C1(F)CCC(Oc2cc3nc(-c4ccc(N5CCOCC5)cc4)c(Cl)cc3[nH]2)CC1.
What is the InChIKey of 2-[4-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid?
The InChIKey is QDHWJNMIQFPVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClFN3O4/c1-26(2,25(33)34)27(29)9-7-19(8-10-27)36-23-16-22-21(30-23)15-20(28)24(31-22)17-3-5-18(6-4-17)32-11-13-35-14-12-32/h3-6,15-16,19,30H,7-14H2,1-2H3,(H,33,34).
What are the key properties of 2-[4-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid?
2-[4-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid has a molecular weight of 516.01 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid is sourced from PubChem (CID 118908771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).