2-[4-[7-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetic acid

C27H27F2N3O3 — CID 90425659

IUPAC2-[4-[7-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetic acid
SMILESCc1noc(C)c1-c1cnc2c(-c3ccc(CC(=O)O)cc3)c[nH]c2c1CC1CCC(F)(F)CC1
InChIInChI=1S/C27H27F2N3O3/c1-15-24(16(2)35-32-15)22-14-31-26-21(19-5-3-17(4-6-19)12-23(33)34)13-30-25(26)20(22)11-18-7-9-27(28,29)10-8-18/h3-6,13-14,18,30H,7-12H2,1-2H3,(H,33,34)
InChIKeyPLUOUALFEYOMIP-UHFFFAOYSA-N
MW479.53 g/mol
LogP6.50
Rot. Bonds6

About 2-[4-[7-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetic acid

2-[4-[7-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetic acid (PubChem CID 90425659) has the molecular formula C27H27F2N3O3 and a molecular weight of 479.53 g/mol. Its IUPAC name is 2-[4-[7-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[7-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetic acid
PubChem CID90425659
Molecular FormulaC27H27F2N3O3
Molecular Weight479.53 g/mol
Exact Mass479.20
IUPAC Name2-[4-[7-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetic acid
SMILESCc1noc(C)c1-c1cnc2c(-c3ccc(CC(=O)O)cc3)c[nH]c2c1CC1CCC(F)(F)CC1
InChIInChI=1S/C27H27F2N3O3/c1-15-24(16(2)35-32-15)22-14-31-26-21(19-5-3-17(4-6-19)12-23(33)34)13-30-25(26)20(22)11-18-7-9-27(28,29)10-8-18/h3-6,13-14,18,30H,7-12H2,1-2H3,(H,33,34)
InChIKeyPLUOUALFEYOMIP-UHFFFAOYSA-N
XLogP6.50
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.53
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[7-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[7-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetic acid (CID 90425659) is 2-[4-[7-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[7-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[7-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetic acid is Cc1noc(C)c1-c1cnc2c(-c3ccc(CC(=O)O)cc3)c[nH]c2c1CC1CCC(F)(F)CC1.
What is the InChIKey of 2-[4-[7-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetic acid?
The InChIKey is PLUOUALFEYOMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N3O3/c1-15-24(16(2)35-32-15)22-14-31-26-21(19-5-3-17(4-6-19)12-23(33)34)13-30-25(26)20(22)11-18-7-9-27(28,29)10-8-18/h3-6,13-14,18,30H,7-12H2,1-2H3,(H,33,34).
What are the key properties of 2-[4-[7-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetic acid?
2-[4-[7-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetic acid has a molecular weight of 479.53 g/mol, XLogP of 6.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetic acid is sourced from PubChem (CID 90425659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).