6-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(5-chloro-2-methylsulfanylanilino)-4-(trifluoromethyl)pyridine-3-carbonitrile

C20H19ClF3N5S — CID 171788204

IUPAC6-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(5-chloro-2-methylsulfanylanilino)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCSc1ccc(Cl)cc1Nc1nc(N2C[C@H]3CNC[C@H]3C2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C20H19ClF3N5S/c1-30-17-3-2-13(21)4-16(17)27-19-14(6-25)15(20(22,23)24)5-18(28-19)29-9-11-7-26-8-12(11)10-29/h2-5,11-12,26H,7-10H2,1H3,(H,27,28)/t11-,12+
InChIKeyYZEXSAXJTBDPCU-TXEJJXNPSA-N
MW453.92 g/mol
LogP4.75
Rot. Bonds4

About 6-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(5-chloro-2-methylsulfanylanilino)-4-(trifluoromethyl)pyridine-3-carbonitrile

6-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(5-chloro-2-methylsulfanylanilino)-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 171788204) has the molecular formula C20H19ClF3N5S and a molecular weight of 453.92 g/mol. Its IUPAC name is 6-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(5-chloro-2-methylsulfanylanilino)-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(5-chloro-2-methylsulfanylanilino)-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID171788204
Molecular FormulaC20H19ClF3N5S
Molecular Weight453.92 g/mol
Exact Mass453.10
IUPAC Name6-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(5-chloro-2-methylsulfanylanilino)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCSc1ccc(Cl)cc1Nc1nc(N2C[C@H]3CNC[C@H]3C2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C20H19ClF3N5S/c1-30-17-3-2-13(21)4-16(17)27-19-14(6-25)15(20(22,23)24)5-18(28-19)29-9-11-7-26-8-12(11)10-29/h2-5,11-12,26H,7-10H2,1H3,(H,27,28)/t11-,12+
InChIKeyYZEXSAXJTBDPCU-TXEJJXNPSA-N
XLogP4.75
TPSA63.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.92
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(5-chloro-2-methylsulfanylanilino)-4-(trifluoromethyl)pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(5-chloro-2-methylsulfanylanilino)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(5-chloro-2-methylsulfanylanilino)-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 171788204) is 6-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(5-chloro-2-methylsulfanylanilino)-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(5-chloro-2-methylsulfanylanilino)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(5-chloro-2-methylsulfanylanilino)-4-(trifluoromethyl)pyridine-3-carbonitrile is CSc1ccc(Cl)cc1Nc1nc(N2C[C@H]3CNC[C@H]3C2)cc(C(F)(F)F)c1C#N.
What is the InChIKey of 6-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(5-chloro-2-methylsulfanylanilino)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is YZEXSAXJTBDPCU-TXEJJXNPSA-N. The full InChI is InChI=1S/C20H19ClF3N5S/c1-30-17-3-2-13(21)4-16(17)27-19-14(6-25)15(20(22,23)24)5-18(28-19)29-9-11-7-26-8-12(11)10-29/h2-5,11-12,26H,7-10H2,1H3,(H,27,28)/t11-,12+.
What are the key properties of 6-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(5-chloro-2-methylsulfanylanilino)-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(5-chloro-2-methylsulfanylanilino)-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 453.92 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(5-chloro-2-methylsulfanylanilino)-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 171788204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).