(4S)-4-[3-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carbonitrile

C20H16F4N4S — CID 166491288

About (4S)-4-[3-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carbonitrile

(4S)-4-[3-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carbonitrile (PubChem CID 166491288) has the molecular formula C20H16F4N4S and a molecular weight of 420.44 g/mol. Its IUPAC name is (4S)-4-[3-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: (4S)-4-[3-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carbonitrile
• PubChem CID: 166491288
• Molecular Formula: C20H16F4N4S
• Molecular Weight: 420.44 g/mol
• Exact Mass: 420.10
• IUPAC Name: (4S)-4-[3-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carbonitrile
• SMILES: Cc1c(C#N)sc2c1[C@H](c1cccc(F)c1-c1cn(C)nc1C(F)(F)F)CNC2
• InChI: InChI=1S/C20H16F4N4S/c1-10-15(6-25)29-16-8-26-7-12(17(10)16)11-4-3-5-14(21)18(11)13-9-28(2)27-19(13)20(22,23)24/h3-5,9,12,26H,7-8H2,1-2H3/t12-/m0/s1
• InChIKey: AUSJBGAMEGEJGA-LBPRGKRZSA-N
• XLogP: 4.72
• TPSA: 53.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.44
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[3-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carbonitrile?

The IUPAC name of (4S)-4-[3-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carbonitrile (CID 166491288) is (4S)-4-[3-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carbonitrile.

What is the SMILES notation for (4S)-4-[3-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carbonitrile?

The canonical SMILES for (4S)-4-[3-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carbonitrile is Cc1c(C#N)sc2c1[C@H](c1cccc(F)c1-c1cn(C)nc1C(F)(F)F)CNC2.

What is the InChIKey of (4S)-4-[3-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carbonitrile?

The InChIKey is AUSJBGAMEGEJGA-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H16F4N4S/c1-10-15(6-25)29-16-8-26-7-12(17(10)16)11-4-3-5-14(21)18(11)13-9-28(2)27-19(13)20(22,23)24/h3-5,9,12,26H,7-8H2,1-2H3/t12-/m0/s1.

What are the key properties of (4S)-4-[3-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carbonitrile?

(4S)-4-[3-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carbonitrile has a molecular weight of 420.44 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[3-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carbonitrile is sourced from PubChem (CID 166491288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).