5-(1-methylpyrazol-4-yl)-1-[[3-(1-methylpyrazol-4-yl)-4-(2,2,2-trifluoroethoxy)quinolin-6-yl]sulfanylmethyl]pyridin-2-imine

C25H22F3N7OS — CID 162544182

IUPAC5-(1-methylpyrazol-4-yl)-1-[[3-(1-methylpyrazol-4-yl)-4-(2,2,2-trifluoroethoxy)quinolin-6-yl]sulfanylmethyl]pyridin-2-imine
SMILES[H]/N=c1\ccc(-c2cnn(C)c2)cn1CSc1ccc2ncc(-c3cnn(C)c3)c(OCC(F)(F)F)c2c1
InChIInChI=1S/C25H22F3N7OS/c1-33-11-17(8-31-33)16-3-6-23(29)35(13-16)15-37-19-4-5-22-20(7-19)24(36-14-25(26,27)28)21(10-30-22)18-9-32-34(2)12-18/h3-13,29H,14-15H2,1-2H3/b29-23+
InChIKeyMBDYHOQHLXPKRA-BYNJWEBRSA-N
MW525.56 g/mol
LogP5.01
Rot. Bonds7

About 5-(1-methylpyrazol-4-yl)-1-[[3-(1-methylpyrazol-4-yl)-4-(2,2,2-trifluoroethoxy)quinolin-6-yl]sulfanylmethyl]pyridin-2-imine

5-(1-methylpyrazol-4-yl)-1-[[3-(1-methylpyrazol-4-yl)-4-(2,2,2-trifluoroethoxy)quinolin-6-yl]sulfanylmethyl]pyridin-2-imine (PubChem CID 162544182) has the molecular formula C25H22F3N7OS and a molecular weight of 525.56 g/mol. Its IUPAC name is 5-(1-methylpyrazol-4-yl)-1-[[3-(1-methylpyrazol-4-yl)-4-(2,2,2-trifluoroethoxy)quinolin-6-yl]sulfanylmethyl]pyridin-2-imine.

Molecular Properties

Compound Name5-(1-methylpyrazol-4-yl)-1-[[3-(1-methylpyrazol-4-yl)-4-(2,2,2-trifluoroethoxy)quinolin-6-yl]sulfanylmethyl]pyridin-2-imine
PubChem CID162544182
Molecular FormulaC25H22F3N7OS
Molecular Weight525.56 g/mol
Exact Mass525.16
IUPAC Name5-(1-methylpyrazol-4-yl)-1-[[3-(1-methylpyrazol-4-yl)-4-(2,2,2-trifluoroethoxy)quinolin-6-yl]sulfanylmethyl]pyridin-2-imine
SMILES[H]/N=c1\ccc(-c2cnn(C)c2)cn1CSc1ccc2ncc(-c3cnn(C)c3)c(OCC(F)(F)F)c2c1
InChIInChI=1S/C25H22F3N7OS/c1-33-11-17(8-31-33)16-3-6-23(29)35(13-16)15-37-19-4-5-22-20(7-19)24(36-14-25(26,27)28)21(10-30-22)18-9-32-34(2)12-18/h3-13,29H,14-15H2,1-2H3/b29-23+
InChIKeyMBDYHOQHLXPKRA-BYNJWEBRSA-N
XLogP5.01
TPSA86.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.56
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methylpyrazol-4-yl)-1-[[3-(1-methylpyrazol-4-yl)-4-(2,2,2-trifluoroethoxy)quinolin-6-yl]sulfanylmethyl]pyridin-2-imine?
The IUPAC name of 5-(1-methylpyrazol-4-yl)-1-[[3-(1-methylpyrazol-4-yl)-4-(2,2,2-trifluoroethoxy)quinolin-6-yl]sulfanylmethyl]pyridin-2-imine (CID 162544182) is 5-(1-methylpyrazol-4-yl)-1-[[3-(1-methylpyrazol-4-yl)-4-(2,2,2-trifluoroethoxy)quinolin-6-yl]sulfanylmethyl]pyridin-2-imine.
What is the SMILES notation for 5-(1-methylpyrazol-4-yl)-1-[[3-(1-methylpyrazol-4-yl)-4-(2,2,2-trifluoroethoxy)quinolin-6-yl]sulfanylmethyl]pyridin-2-imine?
The canonical SMILES for 5-(1-methylpyrazol-4-yl)-1-[[3-(1-methylpyrazol-4-yl)-4-(2,2,2-trifluoroethoxy)quinolin-6-yl]sulfanylmethyl]pyridin-2-imine is [H]/N=c1\ccc(-c2cnn(C)c2)cn1CSc1ccc2ncc(-c3cnn(C)c3)c(OCC(F)(F)F)c2c1.
What is the InChIKey of 5-(1-methylpyrazol-4-yl)-1-[[3-(1-methylpyrazol-4-yl)-4-(2,2,2-trifluoroethoxy)quinolin-6-yl]sulfanylmethyl]pyridin-2-imine?
The InChIKey is MBDYHOQHLXPKRA-BYNJWEBRSA-N. The full InChI is InChI=1S/C25H22F3N7OS/c1-33-11-17(8-31-33)16-3-6-23(29)35(13-16)15-37-19-4-5-22-20(7-19)24(36-14-25(26,27)28)21(10-30-22)18-9-32-34(2)12-18/h3-13,29H,14-15H2,1-2H3/b29-23+.
What are the key properties of 5-(1-methylpyrazol-4-yl)-1-[[3-(1-methylpyrazol-4-yl)-4-(2,2,2-trifluoroethoxy)quinolin-6-yl]sulfanylmethyl]pyridin-2-imine?
5-(1-methylpyrazol-4-yl)-1-[[3-(1-methylpyrazol-4-yl)-4-(2,2,2-trifluoroethoxy)quinolin-6-yl]sulfanylmethyl]pyridin-2-imine has a molecular weight of 525.56 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylpyrazol-4-yl)-1-[[3-(1-methylpyrazol-4-yl)-4-(2,2,2-trifluoroethoxy)quinolin-6-yl]sulfanylmethyl]pyridin-2-imine is sourced from PubChem (CID 162544182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).