N-(2-cyano-1-methyl-4,5,5a,6,7,8,9,9a-octahydropyrrolo[3,2-c]quinolin-8-yl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid

C32H32F4N8O4S — CID 158462983

IUPACN-(2-cyano-1-methyl-4,5,5a,6,7,8,9,9a-octahydropyrrolo[3,2-c]quinolin-8-yl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCN(C1CCC2NCc3cc(C#N)n(C)c3C2C1)S(=O)(=O)c1ccc(Nc2nccc(Nc3ccc(F)cc3)n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H31FN8O2S.C2HF3O2/c1-38-24(17-32)15-19-18-34-27-12-9-23(16-26(27)29(19)38)39(2)42(40,41)25-10-7-22(8-11-25)36-30-33-14-13-28(37-30)35-21-5-3-20(31)4-6-21;3-2(4,5)1(6)7/h3-8,10-11,13-15,23,26-27,34H,9,12,16,18H2,1-2H3,(H2,33,35,36,37);(H,6,7)
InChIKeyZZBOLQAKJCSBFT-UHFFFAOYSA-N
MW700.72 g/mol
LogP5.37
Rot. Bonds7

About N-(2-cyano-1-methyl-4,5,5a,6,7,8,9,9a-octahydropyrrolo[3,2-c]quinolin-8-yl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid

N-(2-cyano-1-methyl-4,5,5a,6,7,8,9,9a-octahydropyrrolo[3,2-c]quinolin-8-yl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 158462983) has the molecular formula C32H32F4N8O4S and a molecular weight of 700.72 g/mol. Its IUPAC name is N-(2-cyano-1-methyl-4,5,5a,6,7,8,9,9a-octahydropyrrolo[3,2-c]quinolin-8-yl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(2-cyano-1-methyl-4,5,5a,6,7,8,9,9a-octahydropyrrolo[3,2-c]quinolin-8-yl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID158462983
Molecular FormulaC32H32F4N8O4S
Molecular Weight700.72 g/mol
Exact Mass700.22
IUPAC NameN-(2-cyano-1-methyl-4,5,5a,6,7,8,9,9a-octahydropyrrolo[3,2-c]quinolin-8-yl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCN(C1CCC2NCc3cc(C#N)n(C)c3C2C1)S(=O)(=O)c1ccc(Nc2nccc(Nc3ccc(F)cc3)n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H31FN8O2S.C2HF3O2/c1-38-24(17-32)15-19-18-34-27-12-9-23(16-26(27)29(19)38)39(2)42(40,41)25-10-7-22(8-11-25)36-30-33-14-13-28(37-30)35-21-5-3-20(31)4-6-21;3-2(4,5)1(6)7/h3-8,10-11,13-15,23,26-27,34H,9,12,16,18H2,1-2H3,(H2,33,35,36,37);(H,6,7)
InChIKeyZZBOLQAKJCSBFT-UHFFFAOYSA-N
XLogP5.37
TPSA165.27 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.72
LogP ≤ 55.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-(2-cyano-1-methyl-4,5,5a,6,7,8,9,9a-octahydropyrrolo[3,2-c]quinolin-8-yl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-1-methyl-4,5,5a,6,7,8,9,9a-octahydropyrrolo[3,2-c]quinolin-8-yl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(2-cyano-1-methyl-4,5,5a,6,7,8,9,9a-octahydropyrrolo[3,2-c]quinolin-8-yl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid (CID 158462983) is N-(2-cyano-1-methyl-4,5,5a,6,7,8,9,9a-octahydropyrrolo[3,2-c]quinolin-8-yl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(2-cyano-1-methyl-4,5,5a,6,7,8,9,9a-octahydropyrrolo[3,2-c]quinolin-8-yl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(2-cyano-1-methyl-4,5,5a,6,7,8,9,9a-octahydropyrrolo[3,2-c]quinolin-8-yl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid is CN(C1CCC2NCc3cc(C#N)n(C)c3C2C1)S(=O)(=O)c1ccc(Nc2nccc(Nc3ccc(F)cc3)n2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2-cyano-1-methyl-4,5,5a,6,7,8,9,9a-octahydropyrrolo[3,2-c]quinolin-8-yl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZZBOLQAKJCSBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN8O2S.C2HF3O2/c1-38-24(17-32)15-19-18-34-27-12-9-23(16-26(27)29(19)38)39(2)42(40,41)25-10-7-22(8-11-25)36-30-33-14-13-28(37-30)35-21-5-3-20(31)4-6-21;3-2(4,5)1(6)7/h3-8,10-11,13-15,23,26-27,34H,9,12,16,18H2,1-2H3,(H2,33,35,36,37);(H,6,7).
What are the key properties of N-(2-cyano-1-methyl-4,5,5a,6,7,8,9,9a-octahydropyrrolo[3,2-c]quinolin-8-yl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
N-(2-cyano-1-methyl-4,5,5a,6,7,8,9,9a-octahydropyrrolo[3,2-c]quinolin-8-yl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 700.72 g/mol, XLogP of 5.37, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-1-methyl-4,5,5a,6,7,8,9,9a-octahydropyrrolo[3,2-c]quinolin-8-yl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158462983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).