ethyl 6-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxylate

C27H28F2N4O3 — CID 90426359

IUPACethyl 6-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(-n2cc(CC3CCC(F)(F)CC3)c3cc(-c4c(C)noc4C)cnc32)nc1
InChIInChI=1S/C27H28F2N4O3/c1-4-35-26(34)19-5-6-23(30-13-19)33-15-21(11-18-7-9-27(28,29)10-8-18)22-12-20(14-31-25(22)33)24-16(2)32-36-17(24)3/h5-6,12-15,18H,4,7-11H2,1-3H3
InChIKeyQRHNJVZZJVFHLI-UHFFFAOYSA-N
MW494.54 g/mol
LogP6.24
Rot. Bonds6

About ethyl 6-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxylate

ethyl 6-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxylate (PubChem CID 90426359) has the molecular formula C27H28F2N4O3 and a molecular weight of 494.54 g/mol. Its IUPAC name is ethyl 6-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxylate
PubChem CID90426359
Molecular FormulaC27H28F2N4O3
Molecular Weight494.54 g/mol
Exact Mass494.21
IUPAC Nameethyl 6-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(-n2cc(CC3CCC(F)(F)CC3)c3cc(-c4c(C)noc4C)cnc32)nc1
InChIInChI=1S/C27H28F2N4O3/c1-4-35-26(34)19-5-6-23(30-13-19)33-15-21(11-18-7-9-27(28,29)10-8-18)22-12-20(14-31-25(22)33)24-16(2)32-36-17(24)3/h5-6,12-15,18H,4,7-11H2,1-3H3
InChIKeyQRHNJVZZJVFHLI-UHFFFAOYSA-N
XLogP6.24
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.54
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 6-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxylate (CID 90426359) is ethyl 6-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1ccc(-n2cc(CC3CCC(F)(F)CC3)c3cc(-c4c(C)noc4C)cnc32)nc1.
What is the InChIKey of ethyl 6-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxylate?
The InChIKey is QRHNJVZZJVFHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N4O3/c1-4-35-26(34)19-5-6-23(30-13-19)33-15-21(11-18-7-9-27(28,29)10-8-18)22-12-20(14-31-25(22)33)24-16(2)32-36-17(24)3/h5-6,12-15,18H,4,7-11H2,1-3H3.
What are the key properties of ethyl 6-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxylate?
ethyl 6-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxylate has a molecular weight of 494.54 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 90426359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).