1-[5-ethylsulfonyl-6-[7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]-3-pyridinyl]cyclopropane-1-carbonitrile

C18H14F3N5O2S — CID 121320682

IUPAC1-[5-ethylsulfonyl-6-[7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]-3-pyridinyl]cyclopropane-1-carbonitrile
SMILESCCS(=O)(=O)c1cc(C2(C#N)CC2)cnc1-c1cn2cnc(C(F)(F)F)cc2n1
InChIInChI=1S/C18H14F3N5O2S/c1-2-29(27,28)13-5-11(17(9-22)3-4-17)7-23-16(13)12-8-26-10-24-14(18(19,20)21)6-15(26)25-12/h5-8,10H,2-4H2,1H3
InChIKeyQEJXCERFXBZJOL-UHFFFAOYSA-N
MW421.40 g/mol
LogP3.16
Rot. Bonds4

About 1-[5-ethylsulfonyl-6-[7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]-3-pyridinyl]cyclopropane-1-carbonitrile

1-[5-ethylsulfonyl-6-[7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]-3-pyridinyl]cyclopropane-1-carbonitrile (PubChem CID 121320682) has the molecular formula C18H14F3N5O2S and a molecular weight of 421.40 g/mol. Its IUPAC name is 1-[5-ethylsulfonyl-6-[7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]-3-pyridinyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[5-ethylsulfonyl-6-[7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]-3-pyridinyl]cyclopropane-1-carbonitrile
PubChem CID121320682
Molecular FormulaC18H14F3N5O2S
Molecular Weight421.40 g/mol
Exact Mass421.08
IUPAC Name1-[5-ethylsulfonyl-6-[7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]-3-pyridinyl]cyclopropane-1-carbonitrile
SMILESCCS(=O)(=O)c1cc(C2(C#N)CC2)cnc1-c1cn2cnc(C(F)(F)F)cc2n1
InChIInChI=1S/C18H14F3N5O2S/c1-2-29(27,28)13-5-11(17(9-22)3-4-17)7-23-16(13)12-8-26-10-24-14(18(19,20)21)6-15(26)25-12/h5-8,10H,2-4H2,1H3
InChIKeyQEJXCERFXBZJOL-UHFFFAOYSA-N
XLogP3.16
TPSA101.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-ethylsulfonyl-6-[7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]-3-pyridinyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[5-ethylsulfonyl-6-[7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]-3-pyridinyl]cyclopropane-1-carbonitrile (CID 121320682) is 1-[5-ethylsulfonyl-6-[7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]-3-pyridinyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[5-ethylsulfonyl-6-[7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]-3-pyridinyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[5-ethylsulfonyl-6-[7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]-3-pyridinyl]cyclopropane-1-carbonitrile is CCS(=O)(=O)c1cc(C2(C#N)CC2)cnc1-c1cn2cnc(C(F)(F)F)cc2n1.
What is the InChIKey of 1-[5-ethylsulfonyl-6-[7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]-3-pyridinyl]cyclopropane-1-carbonitrile?
The InChIKey is QEJXCERFXBZJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O2S/c1-2-29(27,28)13-5-11(17(9-22)3-4-17)7-23-16(13)12-8-26-10-24-14(18(19,20)21)6-15(26)25-12/h5-8,10H,2-4H2,1H3.
What are the key properties of 1-[5-ethylsulfonyl-6-[7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]-3-pyridinyl]cyclopropane-1-carbonitrile?
1-[5-ethylsulfonyl-6-[7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]-3-pyridinyl]cyclopropane-1-carbonitrile has a molecular weight of 421.40 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-ethylsulfonyl-6-[7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]-3-pyridinyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 121320682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).