(2S)-2-[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]-2-(2,2,2-trifluoroethylamino)propanamide

C15H13F4N7O — CID 89488214

IUPAC(2S)-2-[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]-2-(2,2,2-trifluoroethylamino)propanamide
SMILESC[C@@](NCC(F)(F)F)(C(N)=O)c1cnnc(-c2c[nH]c3ncc(F)cc23)n1
InChIInChI=1S/C15H13F4N7O/c1-14(13(20)27,23-6-15(17,18)19)10-5-24-26-12(25-10)9-4-22-11-8(9)2-7(16)3-21-11/h2-5,23H,6H2,1H3,(H2,20,27)(H,21,22)/t14-/m0/s1
InChIKeyHSBHBJZJOONEAT-AWEZNQCLSA-N
MW383.31 g/mol
LogP1.41
Rot. Bonds5

About (2S)-2-[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]-2-(2,2,2-trifluoroethylamino)propanamide

(2S)-2-[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]-2-(2,2,2-trifluoroethylamino)propanamide (PubChem CID 89488214) has the molecular formula C15H13F4N7O and a molecular weight of 383.31 g/mol. Its IUPAC name is (2S)-2-[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]-2-(2,2,2-trifluoroethylamino)propanamide.

Molecular Properties

Compound Name(2S)-2-[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]-2-(2,2,2-trifluoroethylamino)propanamide
PubChem CID89488214
Molecular FormulaC15H13F4N7O
Molecular Weight383.31 g/mol
Exact Mass383.11
IUPAC Name(2S)-2-[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]-2-(2,2,2-trifluoroethylamino)propanamide
SMILESC[C@@](NCC(F)(F)F)(C(N)=O)c1cnnc(-c2c[nH]c3ncc(F)cc23)n1
InChIInChI=1S/C15H13F4N7O/c1-14(13(20)27,23-6-15(17,18)19)10-5-24-26-12(25-10)9-4-22-11-8(9)2-7(16)3-21-11/h2-5,23H,6H2,1H3,(H2,20,27)(H,21,22)/t14-/m0/s1
InChIKeyHSBHBJZJOONEAT-AWEZNQCLSA-N
XLogP1.41
TPSA122.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.31
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]-2-(2,2,2-trifluoroethylamino)propanamide with MolForge

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Related Compounds

VX 509
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N-(6-(6-amino-5-(trifluoromethyl)pyridin-3-yl)imidazo[1,2-b]pyridazin-2-yl)acetamide
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2-(6-fluoro-1-methylindazol-3-yl)-N-(4-methylpiperidin-4-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 71280143
2-fluoro-N-(6-(4-(4-fluorophenyl)-2-methyl-1-(2,2,2-trifluoroethyl)-1H-imidazol-5-yl)imidazo[1,2-b] pyridazin-2-yl)isonicotinamide
CID 118538636
N-(6-(1-(2,2-difluoroethyl)-4-(3,4-difluorophenyl)-2-methyl-1H-imidazol-5-yl)imidazo[1,2-b] pyridazin-2-yl)-2-fluoroiso-nicotinamide
CID 118538668
N-(6-(1-(2,2-difluoroethyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl) imidazo[1,2-b]pyridazin-2-yl)-2-fluoroisonicotinamide
CID 118538728
N-(6-2-cyclopropyl-1-(2,2-difluoro-ethyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl)imidazo[1,2-b] pyridazin-2-yl)-2-fluoroiso-nicotinamide
CID 118538803
N-(6-(1,(2,2-difluoroethyl)-4-(2-fluorophenyl)-1H-imidazol-5-yl) imidazo[1,2-b]pyridazin-2-yl)-2-fluoroisonicotinamide
CID 118538900
N-(6-(1-(2,2-difluoroethyl)-4-(3-fluorophenyl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)-2-fluoroisonicotinamide
CID 118538974
2-fluoro-N-(6-(4-(4-fluorophenyl)-1-(2,2,2-trifluoroethyl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl-isonicotinamide
CID 118545283
N-(6-(1-(2,2-Difluoroethyl)-4-(4-fluorophenyl)-2-methyl-1H-imidazol-5-yl)imidazo[1,2b]-pyridazin-2-yl)-2-fluoroisonicotinamide
CID 118545287
US10544143, Example 580
CID 138686280

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]-2-(2,2,2-trifluoroethylamino)propanamide?
The IUPAC name of (2S)-2-[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]-2-(2,2,2-trifluoroethylamino)propanamide (CID 89488214) is (2S)-2-[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]-2-(2,2,2-trifluoroethylamino)propanamide.
What is the SMILES notation for (2S)-2-[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]-2-(2,2,2-trifluoroethylamino)propanamide?
The canonical SMILES for (2S)-2-[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]-2-(2,2,2-trifluoroethylamino)propanamide is C[C@@](NCC(F)(F)F)(C(N)=O)c1cnnc(-c2c[nH]c3ncc(F)cc23)n1.
What is the InChIKey of (2S)-2-[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]-2-(2,2,2-trifluoroethylamino)propanamide?
The InChIKey is HSBHBJZJOONEAT-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H13F4N7O/c1-14(13(20)27,23-6-15(17,18)19)10-5-24-26-12(25-10)9-4-22-11-8(9)2-7(16)3-21-11/h2-5,23H,6H2,1H3,(H2,20,27)(H,21,22)/t14-/m0/s1.
What are the key properties of (2S)-2-[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]-2-(2,2,2-trifluoroethylamino)propanamide?
(2S)-2-[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]-2-(2,2,2-trifluoroethylamino)propanamide has a molecular weight of 383.31 g/mol, XLogP of 1.41, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]-2-(2,2,2-trifluoroethylamino)propanamide is sourced from PubChem (CID 89488214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).