6-[(4-fluorocyclohexyl)methyl]-3,3-dimethyl-1-propanoyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one

C19H27FN2O2 — CID 170603103

IUPAC6-[(4-fluorocyclohexyl)methyl]-3,3-dimethyl-1-propanoyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one
SMILESCCC(=O)N1CC(C)(C)c2[nH]c(=O)c(CC3CCC(F)CC3)cc21
InChIInChI=1S/C19H27FN2O2/c1-4-16(23)22-11-19(2,3)17-15(22)10-13(18(24)21-17)9-12-5-7-14(20)8-6-12/h10,12,14H,4-9,11H2,1-3H3,(H,21,24)
InChIKeyLLAURDBLHUQMBS-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.48
Rot. Bonds3

About 6-[(4-fluorocyclohexyl)methyl]-3,3-dimethyl-1-propanoyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one

6-[(4-fluorocyclohexyl)methyl]-3,3-dimethyl-1-propanoyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one (PubChem CID 170603103) has the molecular formula C19H27FN2O2 and a molecular weight of 334.44 g/mol. Its IUPAC name is 6-[(4-fluorocyclohexyl)methyl]-3,3-dimethyl-1-propanoyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name6-[(4-fluorocyclohexyl)methyl]-3,3-dimethyl-1-propanoyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one
PubChem CID170603103
Molecular FormulaC19H27FN2O2
Molecular Weight334.44 g/mol
Exact Mass334.21
IUPAC Name6-[(4-fluorocyclohexyl)methyl]-3,3-dimethyl-1-propanoyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one
SMILESCCC(=O)N1CC(C)(C)c2[nH]c(=O)c(CC3CCC(F)CC3)cc21
InChIInChI=1S/C19H27FN2O2/c1-4-16(23)22-11-19(2,3)17-15(22)10-13(18(24)21-17)9-12-5-7-14(20)8-6-12/h10,12,14H,4-9,11H2,1-3H3,(H,21,24)
InChIKeyLLAURDBLHUQMBS-UHFFFAOYSA-N
XLogP3.48
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorocyclohexyl)methyl]-3,3-dimethyl-1-propanoyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one?
The IUPAC name of 6-[(4-fluorocyclohexyl)methyl]-3,3-dimethyl-1-propanoyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one (CID 170603103) is 6-[(4-fluorocyclohexyl)methyl]-3,3-dimethyl-1-propanoyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one.
What is the SMILES notation for 6-[(4-fluorocyclohexyl)methyl]-3,3-dimethyl-1-propanoyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one?
The canonical SMILES for 6-[(4-fluorocyclohexyl)methyl]-3,3-dimethyl-1-propanoyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one is CCC(=O)N1CC(C)(C)c2[nH]c(=O)c(CC3CCC(F)CC3)cc21.
What is the InChIKey of 6-[(4-fluorocyclohexyl)methyl]-3,3-dimethyl-1-propanoyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one?
The InChIKey is LLAURDBLHUQMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O2/c1-4-16(23)22-11-19(2,3)17-15(22)10-13(18(24)21-17)9-12-5-7-14(20)8-6-12/h10,12,14H,4-9,11H2,1-3H3,(H,21,24).
What are the key properties of 6-[(4-fluorocyclohexyl)methyl]-3,3-dimethyl-1-propanoyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one?
6-[(4-fluorocyclohexyl)methyl]-3,3-dimethyl-1-propanoyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one has a molecular weight of 334.44 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorocyclohexyl)methyl]-3,3-dimethyl-1-propanoyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one is sourced from PubChem (CID 170603103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).