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

C27H27F2N3O3 — CID 90449030

IUPAC2-[4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]acetic acid
SMILESCc1noc(C)c1-c1cnc2c(c1)c(CC1CCC(F)(F)CC1)cn2-c1ccc(CC(=O)O)cc1
InChIInChI=1S/C27H27F2N3O3/c1-16-25(17(2)35-31-16)20-13-23-21(11-19-7-9-27(28,29)10-8-19)15-32(26(23)30-14-20)22-5-3-18(4-6-22)12-24(33)34/h3-6,13-15,19H,7-12H2,1-2H3,(H,33,34)
InChIKeyBHTIIOCNEQOYAY-UHFFFAOYSA-N
MW479.53 g/mol
LogP6.29
Rot. Bonds6

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

2-[4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]acetic acid (PubChem CID 90449030) has the molecular formula C27H27F2N3O3 and a molecular weight of 479.53 g/mol. Its IUPAC name is 2-[4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]acetic acid
PubChem CID90449030
Molecular FormulaC27H27F2N3O3
Molecular Weight479.53 g/mol
Exact Mass479.20
IUPAC Name2-[4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]acetic acid
SMILESCc1noc(C)c1-c1cnc2c(c1)c(CC1CCC(F)(F)CC1)cn2-c1ccc(CC(=O)O)cc1
InChIInChI=1S/C27H27F2N3O3/c1-16-25(17(2)35-31-16)20-13-23-21(11-19-7-9-27(28,29)10-8-19)15-32(26(23)30-14-20)22-5-3-18(4-6-22)12-24(33)34/h3-6,13-15,19H,7-12H2,1-2H3,(H,33,34)
InChIKeyBHTIIOCNEQOYAY-UHFFFAOYSA-N
XLogP6.29
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.53
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]acetic acid (CID 90449030) is 2-[4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]acetic acid is Cc1noc(C)c1-c1cnc2c(c1)c(CC1CCC(F)(F)CC1)cn2-c1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]acetic acid?
The InChIKey is BHTIIOCNEQOYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N3O3/c1-16-25(17(2)35-31-16)20-13-23-21(11-19-7-9-27(28,29)10-8-19)15-32(26(23)30-14-20)22-5-3-18(4-6-22)12-24(33)34/h3-6,13-15,19H,7-12H2,1-2H3,(H,33,34).
What are the key properties of 2-[4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]acetic acid?
2-[4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]acetic acid has a molecular weight of 479.53 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]acetic acid is sourced from PubChem (CID 90449030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).