(2S)-2-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylamino)propanamide;N-[6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylimino)propanamide

C43H37ClF6N14O4S — CID 89405034

IUPAC(2S)-2-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylamino)propanamide;N-[6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylimino)propanamide
SMILESC/C(=N\CC(F)(F)F)C(=O)Nc1cncc(-c2c[nH]c3ncc(-c4cnn(C)c4)cc23)n1.Cc1ccc(S(=O)(=O)n2cc(-c3cncc([C@](C)(NCC(F)(F)F)C(N)=O)n3)c3cc(Cl)cnc32)cc1
InChIInChI=1S/C23H20ClF3N6O3S.C20H17F3N8O/c1-13-3-5-15(6-4-13)37(35,36)33-11-17(16-7-14(24)8-30-20(16)33)18-9-29-10-19(32-18)22(2,21(28)34)31-12-23(25,26)27;1-11(27-10-20(21,22)23)19(32)30-17-8-24-7-16(29-17)15-6-26-18-14(15)3-12(4-25-18)13-5-28-31(2)9-13/h3-11,31H,12H2,1-2H3,(H2,28,34);3-9H,10H2,1-2H3,(H,25,26)(H,29,30,32)/b;27-11+/t22-;/m0./s1
InChIKeyUMQYPFJPGASMGJ-LFKKOGOKSA-N
MW995.37 g/mol
LogP6.93
Rot. Bonds12

About (2S)-2-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylamino)propanamide;N-[6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylimino)propanamide

(2S)-2-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylamino)propanamide;N-[6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylimino)propanamide (PubChem CID 89405034) has the molecular formula C43H37ClF6N14O4S and a molecular weight of 995.37 g/mol. Its IUPAC name is (2S)-2-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylamino)propanamide;N-[6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylimino)propanamide.

Molecular Properties

Compound Name(2S)-2-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylamino)propanamide;N-[6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylimino)propanamide
PubChem CID89405034
Molecular FormulaC43H37ClF6N14O4S
Molecular Weight995.37 g/mol
Exact Mass994.24
IUPAC Name(2S)-2-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylamino)propanamide;N-[6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylimino)propanamide
SMILESC/C(=N\CC(F)(F)F)C(=O)Nc1cncc(-c2c[nH]c3ncc(-c4cnn(C)c4)cc23)n1.Cc1ccc(S(=O)(=O)n2cc(-c3cncc([C@](C)(NCC(F)(F)F)C(N)=O)n3)c3cc(Cl)cnc32)cc1
InChIInChI=1S/C23H20ClF3N6O3S.C20H17F3N8O/c1-13-3-5-15(6-4-13)37(35,36)33-11-17(16-7-14(24)8-30-20(16)33)18-9-29-10-19(32-18)22(2,21(28)34)31-12-23(25,26)27;1-11(27-10-20(21,22)23)19(32)30-17-8-24-7-16(29-17)15-6-26-18-14(15)3-12(4-25-18)13-5-28-31(2)9-13/h3-11,31H,12H2,1-2H3,(H2,28,34);3-9H,10H2,1-2H3,(H,25,26)(H,29,30,32)/b;27-11+/t22-;/m0./s1
InChIKeyUMQYPFJPGASMGJ-LFKKOGOKSA-N
XLogP6.93
TPSA246.60 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500995.37
LogP ≤ 56.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2S)-2-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylamino)propanamide;N-[6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylimino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylamino)propanamide;N-[6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylimino)propanamide?
The IUPAC name of (2S)-2-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylamino)propanamide;N-[6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylimino)propanamide (CID 89405034) is (2S)-2-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylamino)propanamide;N-[6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylimino)propanamide.
What is the SMILES notation for (2S)-2-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylamino)propanamide;N-[6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylimino)propanamide?
The canonical SMILES for (2S)-2-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylamino)propanamide;N-[6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylimino)propanamide is C/C(=N\CC(F)(F)F)C(=O)Nc1cncc(-c2c[nH]c3ncc(-c4cnn(C)c4)cc23)n1.Cc1ccc(S(=O)(=O)n2cc(-c3cncc([C@](C)(NCC(F)(F)F)C(N)=O)n3)c3cc(Cl)cnc32)cc1.
What is the InChIKey of (2S)-2-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylamino)propanamide;N-[6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylimino)propanamide?
The InChIKey is UMQYPFJPGASMGJ-LFKKOGOKSA-N. The full InChI is InChI=1S/C23H20ClF3N6O3S.C20H17F3N8O/c1-13-3-5-15(6-4-13)37(35,36)33-11-17(16-7-14(24)8-30-20(16)33)18-9-29-10-19(32-18)22(2,21(28)34)31-12-23(25,26)27;1-11(27-10-20(21,22)23)19(32)30-17-8-24-7-16(29-17)15-6-26-18-14(15)3-12(4-25-18)13-5-28-31(2)9-13/h3-11,31H,12H2,1-2H3,(H2,28,34);3-9H,10H2,1-2H3,(H,25,26)(H,29,30,32)/b;27-11+/t22-;/m0./s1.
What are the key properties of (2S)-2-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylamino)propanamide;N-[6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylimino)propanamide?
(2S)-2-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylamino)propanamide;N-[6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylimino)propanamide has a molecular weight of 995.37 g/mol, XLogP of 6.93, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylamino)propanamide;N-[6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylimino)propanamide is sourced from PubChem (CID 89405034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).