5-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1H-pyridin-2-one

C19H19F2N3O — CID 118060171

IUPAC5-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1H-pyridin-2-one
SMILESO=c1ccc(-c2cnc3ccn(CC4CCC(F)(F)CC4)c3c2)c[nH]1
InChIInChI=1S/C19H19F2N3O/c20-19(21)6-3-13(4-7-19)12-24-8-5-16-17(24)9-15(11-22-16)14-1-2-18(25)23-10-14/h1-2,5,8-11,13H,3-4,6-7,12H2,(H,23,25)
InChIKeyNQWKURRMXDUWON-UHFFFAOYSA-N
MW343.38 g/mol
LogP4.22
Rot. Bonds3

About 5-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1H-pyridin-2-one

5-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1H-pyridin-2-one (PubChem CID 118060171) has the molecular formula C19H19F2N3O and a molecular weight of 343.38 g/mol. Its IUPAC name is 5-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1H-pyridin-2-one
PubChem CID118060171
Molecular FormulaC19H19F2N3O
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name5-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1H-pyridin-2-one
SMILESO=c1ccc(-c2cnc3ccn(CC4CCC(F)(F)CC4)c3c2)c[nH]1
InChIInChI=1S/C19H19F2N3O/c20-19(21)6-3-13(4-7-19)12-24-8-5-16-17(24)9-15(11-22-16)14-1-2-18(25)23-10-14/h1-2,5,8-11,13H,3-4,6-7,12H2,(H,23,25)
InChIKeyNQWKURRMXDUWON-UHFFFAOYSA-N
XLogP4.22
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1H-pyridin-2-one?
The IUPAC name of 5-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1H-pyridin-2-one (CID 118060171) is 5-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1H-pyridin-2-one?
The canonical SMILES for 5-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1H-pyridin-2-one is O=c1ccc(-c2cnc3ccn(CC4CCC(F)(F)CC4)c3c2)c[nH]1.
What is the InChIKey of 5-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1H-pyridin-2-one?
The InChIKey is NQWKURRMXDUWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O/c20-19(21)6-3-13(4-7-19)12-24-8-5-16-17(24)9-15(11-22-16)14-1-2-18(25)23-10-14/h1-2,5,8-11,13H,3-4,6-7,12H2,(H,23,25).
What are the key properties of 5-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1H-pyridin-2-one?
5-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1H-pyridin-2-one has a molecular weight of 343.38 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1H-pyridin-2-one is sourced from PubChem (CID 118060171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).