1-[4-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]phenyl]cyclopropane-1-carbonitrile

C25H20F3N5O4S2 — CID 167506917

IUPAC1-[4-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]phenyl]cyclopropane-1-carbonitrile
SMILESCCS(=O)(=O)c1cc(-c2ccc(C3(C#N)CC3)cc2)cnc1-c1nc2cc(S(=O)(=O)C(F)(F)F)cnc2n1C
InChIInChI=1S/C25H20F3N5O4S2/c1-3-38(34,35)20-10-16(15-4-6-17(7-5-15)24(14-29)8-9-24)12-30-21(20)23-32-19-11-18(13-31-22(19)33(23)2)39(36,37)25(26,27)28/h4-7,10-13H,3,8-9H2,1-2H3
InChIKeyHDOCMCJZEKHBQX-UHFFFAOYSA-N
MW575.59 g/mol
LogP4.34
Rot. Bonds6

About 1-[4-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]phenyl]cyclopropane-1-carbonitrile

1-[4-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]phenyl]cyclopropane-1-carbonitrile (PubChem CID 167506917) has the molecular formula C25H20F3N5O4S2 and a molecular weight of 575.59 g/mol. Its IUPAC name is 1-[4-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]phenyl]cyclopropane-1-carbonitrile
PubChem CID167506917
Molecular FormulaC25H20F3N5O4S2
Molecular Weight575.59 g/mol
Exact Mass575.09
IUPAC Name1-[4-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]phenyl]cyclopropane-1-carbonitrile
SMILESCCS(=O)(=O)c1cc(-c2ccc(C3(C#N)CC3)cc2)cnc1-c1nc2cc(S(=O)(=O)C(F)(F)F)cnc2n1C
InChIInChI=1S/C25H20F3N5O4S2/c1-3-38(34,35)20-10-16(15-4-6-17(7-5-15)24(14-29)8-9-24)12-30-21(20)23-32-19-11-18(13-31-22(19)33(23)2)39(36,37)25(26,27)28/h4-7,10-13H,3,8-9H2,1-2H3
InChIKeyHDOCMCJZEKHBQX-UHFFFAOYSA-N
XLogP4.34
TPSA135.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.59
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]phenyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[4-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]phenyl]cyclopropane-1-carbonitrile (CID 167506917) is 1-[4-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]phenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[4-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]phenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[4-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]phenyl]cyclopropane-1-carbonitrile is CCS(=O)(=O)c1cc(-c2ccc(C3(C#N)CC3)cc2)cnc1-c1nc2cc(S(=O)(=O)C(F)(F)F)cnc2n1C.
What is the InChIKey of 1-[4-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]phenyl]cyclopropane-1-carbonitrile?
The InChIKey is HDOCMCJZEKHBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O4S2/c1-3-38(34,35)20-10-16(15-4-6-17(7-5-15)24(14-29)8-9-24)12-30-21(20)23-32-19-11-18(13-31-22(19)33(23)2)39(36,37)25(26,27)28/h4-7,10-13H,3,8-9H2,1-2H3.
What are the key properties of 1-[4-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]phenyl]cyclopropane-1-carbonitrile?
1-[4-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 575.59 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 167506917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).