1-[5-ethylsulfonyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]cyclopropane-1-carbonitrile

C19H17F5N4O4S — CID 154691499

IUPAC1-[5-ethylsulfonyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]cyclopropane-1-carbonitrile
SMILESCCS(=O)(=O)c1cc(C2(C#N)CC2)cnc1-c1ncc(OCC(F)(F)C(F)(F)F)c(=O)n1C
InChIInChI=1S/C19H17F5N4O4S/c1-3-33(30,31)13-6-11(17(9-25)4-5-17)7-26-14(13)15-27-8-12(16(29)28(15)2)32-10-18(20,21)19(22,23)24/h6-8H,3-5,10H2,1-2H3
InChIKeySKYNWMXAFQWCPN-UHFFFAOYSA-N
MW492.43 g/mol
LogP2.77
Rot. Bonds7

About 1-[5-ethylsulfonyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]cyclopropane-1-carbonitrile

1-[5-ethylsulfonyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]cyclopropane-1-carbonitrile (PubChem CID 154691499) has the molecular formula C19H17F5N4O4S and a molecular weight of 492.43 g/mol. Its IUPAC name is 1-[5-ethylsulfonyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[5-ethylsulfonyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]cyclopropane-1-carbonitrile
PubChem CID154691499
Molecular FormulaC19H17F5N4O4S
Molecular Weight492.43 g/mol
Exact Mass492.09
IUPAC Name1-[5-ethylsulfonyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]cyclopropane-1-carbonitrile
SMILESCCS(=O)(=O)c1cc(C2(C#N)CC2)cnc1-c1ncc(OCC(F)(F)C(F)(F)F)c(=O)n1C
InChIInChI=1S/C19H17F5N4O4S/c1-3-33(30,31)13-6-11(17(9-25)4-5-17)7-26-14(13)15-27-8-12(16(29)28(15)2)32-10-18(20,21)19(22,23)24/h6-8H,3-5,10H2,1-2H3
InChIKeySKYNWMXAFQWCPN-UHFFFAOYSA-N
XLogP2.77
TPSA114.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.43
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-ethylsulfonyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[5-ethylsulfonyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]cyclopropane-1-carbonitrile (CID 154691499) is 1-[5-ethylsulfonyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[5-ethylsulfonyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[5-ethylsulfonyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]cyclopropane-1-carbonitrile is CCS(=O)(=O)c1cc(C2(C#N)CC2)cnc1-c1ncc(OCC(F)(F)C(F)(F)F)c(=O)n1C.
What is the InChIKey of 1-[5-ethylsulfonyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]cyclopropane-1-carbonitrile?
The InChIKey is SKYNWMXAFQWCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F5N4O4S/c1-3-33(30,31)13-6-11(17(9-25)4-5-17)7-26-14(13)15-27-8-12(16(29)28(15)2)32-10-18(20,21)19(22,23)24/h6-8H,3-5,10H2,1-2H3.
What are the key properties of 1-[5-ethylsulfonyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]cyclopropane-1-carbonitrile?
1-[5-ethylsulfonyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]cyclopropane-1-carbonitrile has a molecular weight of 492.43 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-ethylsulfonyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 154691499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).