6-[5-(1-chlorocyclopropyl)-3-ethylsulfanyl-2-pyridinyl]-3-(2,2,3,3,3-pentafluoropropyl)-1-propan-2-ylimidazo[4,5-c]pyridin-2-one

C22H22ClF5N4OS — CID 156895189

IUPAC6-[5-(1-chlorocyclopropyl)-3-ethylsulfanyl-2-pyridinyl]-3-(2,2,3,3,3-pentafluoropropyl)-1-propan-2-ylimidazo[4,5-c]pyridin-2-one
SMILESCCSc1cc(C2(Cl)CC2)cnc1-c1cc2c(cn1)n(CC(F)(F)C(F)(F)F)c(=O)n2C(C)C
InChIInChI=1S/C22H22ClF5N4OS/c1-4-34-17-7-13(20(23)5-6-20)9-30-18(17)14-8-15-16(10-29-14)31(19(33)32(15)12(2)3)11-21(24,25)22(26,27)28/h7-10,12H,4-6,11H2,1-3H3
InChIKeyNRVCQZUCAXQECA-UHFFFAOYSA-N
MW520.96 g/mol
LogP6.38
Rot. Bonds7

About 6-[5-(1-chlorocyclopropyl)-3-ethylsulfanyl-2-pyridinyl]-3-(2,2,3,3,3-pentafluoropropyl)-1-propan-2-ylimidazo[4,5-c]pyridin-2-one

6-[5-(1-chlorocyclopropyl)-3-ethylsulfanyl-2-pyridinyl]-3-(2,2,3,3,3-pentafluoropropyl)-1-propan-2-ylimidazo[4,5-c]pyridin-2-one (PubChem CID 156895189) has the molecular formula C22H22ClF5N4OS and a molecular weight of 520.96 g/mol. Its IUPAC name is 6-[5-(1-chlorocyclopropyl)-3-ethylsulfanyl-2-pyridinyl]-3-(2,2,3,3,3-pentafluoropropyl)-1-propan-2-ylimidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name6-[5-(1-chlorocyclopropyl)-3-ethylsulfanyl-2-pyridinyl]-3-(2,2,3,3,3-pentafluoropropyl)-1-propan-2-ylimidazo[4,5-c]pyridin-2-one
PubChem CID156895189
Molecular FormulaC22H22ClF5N4OS
Molecular Weight520.96 g/mol
Exact Mass520.11
IUPAC Name6-[5-(1-chlorocyclopropyl)-3-ethylsulfanyl-2-pyridinyl]-3-(2,2,3,3,3-pentafluoropropyl)-1-propan-2-ylimidazo[4,5-c]pyridin-2-one
SMILESCCSc1cc(C2(Cl)CC2)cnc1-c1cc2c(cn1)n(CC(F)(F)C(F)(F)F)c(=O)n2C(C)C
InChIInChI=1S/C22H22ClF5N4OS/c1-4-34-17-7-13(20(23)5-6-20)9-30-18(17)14-8-15-16(10-29-14)31(19(33)32(15)12(2)3)11-21(24,25)22(26,27)28/h7-10,12H,4-6,11H2,1-3H3
InChIKeyNRVCQZUCAXQECA-UHFFFAOYSA-N
XLogP6.38
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.96
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(1-chlorocyclopropyl)-3-ethylsulfanyl-2-pyridinyl]-3-(2,2,3,3,3-pentafluoropropyl)-1-propan-2-ylimidazo[4,5-c]pyridin-2-one?
The IUPAC name of 6-[5-(1-chlorocyclopropyl)-3-ethylsulfanyl-2-pyridinyl]-3-(2,2,3,3,3-pentafluoropropyl)-1-propan-2-ylimidazo[4,5-c]pyridin-2-one (CID 156895189) is 6-[5-(1-chlorocyclopropyl)-3-ethylsulfanyl-2-pyridinyl]-3-(2,2,3,3,3-pentafluoropropyl)-1-propan-2-ylimidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 6-[5-(1-chlorocyclopropyl)-3-ethylsulfanyl-2-pyridinyl]-3-(2,2,3,3,3-pentafluoropropyl)-1-propan-2-ylimidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 6-[5-(1-chlorocyclopropyl)-3-ethylsulfanyl-2-pyridinyl]-3-(2,2,3,3,3-pentafluoropropyl)-1-propan-2-ylimidazo[4,5-c]pyridin-2-one is CCSc1cc(C2(Cl)CC2)cnc1-c1cc2c(cn1)n(CC(F)(F)C(F)(F)F)c(=O)n2C(C)C.
What is the InChIKey of 6-[5-(1-chlorocyclopropyl)-3-ethylsulfanyl-2-pyridinyl]-3-(2,2,3,3,3-pentafluoropropyl)-1-propan-2-ylimidazo[4,5-c]pyridin-2-one?
The InChIKey is NRVCQZUCAXQECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF5N4OS/c1-4-34-17-7-13(20(23)5-6-20)9-30-18(17)14-8-15-16(10-29-14)31(19(33)32(15)12(2)3)11-21(24,25)22(26,27)28/h7-10,12H,4-6,11H2,1-3H3.
What are the key properties of 6-[5-(1-chlorocyclopropyl)-3-ethylsulfanyl-2-pyridinyl]-3-(2,2,3,3,3-pentafluoropropyl)-1-propan-2-ylimidazo[4,5-c]pyridin-2-one?
6-[5-(1-chlorocyclopropyl)-3-ethylsulfanyl-2-pyridinyl]-3-(2,2,3,3,3-pentafluoropropyl)-1-propan-2-ylimidazo[4,5-c]pyridin-2-one has a molecular weight of 520.96 g/mol, XLogP of 6.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(1-chlorocyclopropyl)-3-ethylsulfanyl-2-pyridinyl]-3-(2,2,3,3,3-pentafluoropropyl)-1-propan-2-ylimidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 156895189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).