2-[[3-[5-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2,4-triazin-5-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide

C19H22F3N7O2 — CID 123515688

IUPAC2-[[3-[5-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2,4-triazin-5-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCOCc1cnc2[nH]cc(-c3nncc(NC(C(=O)NCC(F)(F)F)C(C)C)n3)c2c1
InChIInChI=1S/C19H22F3N7O2/c1-10(2)15(18(30)25-9-19(20,21)22)27-14-7-26-29-17(28-14)13-6-24-16-12(13)4-11(5-23-16)8-31-3/h4-7,10,15H,8-9H2,1-3H3,(H,23,24)(H,25,30)(H,27,28,29)
InChIKeyORNFKLXMCORYLU-UHFFFAOYSA-N
MW437.43 g/mol
LogP2.68
Rot. Bonds8

About 2-[[3-[5-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2,4-triazin-5-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide

2-[[3-[5-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2,4-triazin-5-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 123515688) has the molecular formula C19H22F3N7O2 and a molecular weight of 437.43 g/mol. Its IUPAC name is 2-[[3-[5-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2,4-triazin-5-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name2-[[3-[5-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2,4-triazin-5-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID123515688
Molecular FormulaC19H22F3N7O2
Molecular Weight437.43 g/mol
Exact Mass437.18
IUPAC Name2-[[3-[5-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2,4-triazin-5-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCOCc1cnc2[nH]cc(-c3nncc(NC(C(=O)NCC(F)(F)F)C(C)C)n3)c2c1
InChIInChI=1S/C19H22F3N7O2/c1-10(2)15(18(30)25-9-19(20,21)22)27-14-7-26-29-17(28-14)13-6-24-16-12(13)4-11(5-23-16)8-31-3/h4-7,10,15H,8-9H2,1-3H3,(H,23,24)(H,25,30)(H,27,28,29)
InChIKeyORNFKLXMCORYLU-UHFFFAOYSA-N
XLogP2.68
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[3-[5-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2,4-triazin-5-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide with MolForge

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Related Compounds

US10071079, Example 832
CID 132272666
US10544143, Example 213
CID 138686238
N-(2,2-dimethylpropyl)-2-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]-3-methylbutanamide
CID 171343661
2-[[3-(5-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]-N-(2,2-dimethylpropyl)-3-methylbutanamide
CID 171345109
N-(2,2-dimethylpropyl)-2-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]-2-methylpropanamide
CID 171354774
N-(2,2-dimethylpropyl)-2-[[3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]-3-methylbutanamide
CID 171358737
methyl 3-[6-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 54576476
(2R)-2-[[6-[5-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 71252845
(2R)-N-[6-[5-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylamino)propanamide
CID 71252847
3-[5-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-1,2,4-triazin-3-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 71549117
(R)-3-methyl-2-(5-(5-((2-(pyrrolidin-1-yl)ethoxy)methyl)-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-3-ylamino)-N-(2,2,2-trifluoroethyl)butanamide
CID 71549393
tert-butyl 4-[2-[[3-[5-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methoxy]ethyl]piperazine-1-carboxylate
CID 71550793

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[5-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2,4-triazin-5-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of 2-[[3-[5-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2,4-triazin-5-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide (CID 123515688) is 2-[[3-[5-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2,4-triazin-5-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for 2-[[3-[5-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2,4-triazin-5-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for 2-[[3-[5-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2,4-triazin-5-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide is COCc1cnc2[nH]cc(-c3nncc(NC(C(=O)NCC(F)(F)F)C(C)C)n3)c2c1.
What is the InChIKey of 2-[[3-[5-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2,4-triazin-5-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is ORNFKLXMCORYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N7O2/c1-10(2)15(18(30)25-9-19(20,21)22)27-14-7-26-29-17(28-14)13-6-24-16-12(13)4-11(5-23-16)8-31-3/h4-7,10,15H,8-9H2,1-3H3,(H,23,24)(H,25,30)(H,27,28,29).
What are the key properties of 2-[[3-[5-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2,4-triazin-5-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
2-[[3-[5-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2,4-triazin-5-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 437.43 g/mol, XLogP of 2.68, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[5-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2,4-triazin-5-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 123515688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).