3-ethyl-N-(2,2,2-trifluoroethyl)-4-[[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidine-1-carboxamide

C17H19F6N5O — CID 155108937

IUPAC3-ethyl-N-(2,2,2-trifluoroethyl)-4-[[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidine-1-carboxamide
SMILESCCC1CN(C(=O)NCC(F)(F)F)CC1Nc1c(C(F)(F)F)cnc2[nH]ccc12
InChIInChI=1S/C17H19F6N5O/c1-2-9-6-28(15(29)26-8-16(18,19)20)7-12(9)27-13-10-3-4-24-14(10)25-5-11(13)17(21,22)23/h3-5,9,12H,2,6-8H2,1H3,(H,26,29)(H2,24,25,27)
InChIKeyWGOUWCCRNILONW-UHFFFAOYSA-N
MW423.36 g/mol
LogP3.98
Rot. Bonds4

About 3-ethyl-N-(2,2,2-trifluoroethyl)-4-[[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidine-1-carboxamide

3-ethyl-N-(2,2,2-trifluoroethyl)-4-[[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidine-1-carboxamide (PubChem CID 155108937) has the molecular formula C17H19F6N5O and a molecular weight of 423.36 g/mol. Its IUPAC name is 3-ethyl-N-(2,2,2-trifluoroethyl)-4-[[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-(2,2,2-trifluoroethyl)-4-[[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidine-1-carboxamide
PubChem CID155108937
Molecular FormulaC17H19F6N5O
Molecular Weight423.36 g/mol
Exact Mass423.15
IUPAC Name3-ethyl-N-(2,2,2-trifluoroethyl)-4-[[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidine-1-carboxamide
SMILESCCC1CN(C(=O)NCC(F)(F)F)CC1Nc1c(C(F)(F)F)cnc2[nH]ccc12
InChIInChI=1S/C17H19F6N5O/c1-2-9-6-28(15(29)26-8-16(18,19)20)7-12(9)27-13-10-3-4-24-14(10)25-5-11(13)17(21,22)23/h3-5,9,12H,2,6-8H2,1H3,(H,26,29)(H2,24,25,27)
InChIKeyWGOUWCCRNILONW-UHFFFAOYSA-N
XLogP3.98
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.36
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2-dimethylpropyl)-4-ethylpyrrolidine-1-carboxamide
CID 155123255
(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 164791248
3-[[5-amino-1-(benzenesulfonyl)pyrazolo[3,4-b]pyridin-4-yl]amino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 175208446
3-[[1-(benzenesulfonyl)-5-nitropyrazolo[3,4-b]pyridin-4-yl]amino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 175206236
(2R,3R)-2,3-dihydroxybutanedioic acid;(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;hydrate
CID 121488969
4-[[(3R,4R)-4-ethyl-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 155123251
(3S)-3-ethyl-4-(3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 138498663
1-[(3R)-3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]pyrrolidin-1-yl]propan-1-one
CID 58896960
(3S,4R)-3-ethyl-4-(5-methyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 154694876
4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2,2,2-trifluoroacetic acid
CID 138595547
4-[[(3R)-3-(2,2,2-trifluoroethylcarbamoyl)piperidin-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 155032790
CID 156713710
CID 156713710

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-(2,2,2-trifluoroethyl)-4-[[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidine-1-carboxamide?
The IUPAC name of 3-ethyl-N-(2,2,2-trifluoroethyl)-4-[[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidine-1-carboxamide (CID 155108937) is 3-ethyl-N-(2,2,2-trifluoroethyl)-4-[[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-ethyl-N-(2,2,2-trifluoroethyl)-4-[[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidine-1-carboxamide?
The canonical SMILES for 3-ethyl-N-(2,2,2-trifluoroethyl)-4-[[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidine-1-carboxamide is CCC1CN(C(=O)NCC(F)(F)F)CC1Nc1c(C(F)(F)F)cnc2[nH]ccc12.
What is the InChIKey of 3-ethyl-N-(2,2,2-trifluoroethyl)-4-[[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidine-1-carboxamide?
The InChIKey is WGOUWCCRNILONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F6N5O/c1-2-9-6-28(15(29)26-8-16(18,19)20)7-12(9)27-13-10-3-4-24-14(10)25-5-11(13)17(21,22)23/h3-5,9,12H,2,6-8H2,1H3,(H,26,29)(H2,24,25,27).
What are the key properties of 3-ethyl-N-(2,2,2-trifluoroethyl)-4-[[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidine-1-carboxamide?
3-ethyl-N-(2,2,2-trifluoroethyl)-4-[[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidine-1-carboxamide has a molecular weight of 423.36 g/mol, XLogP of 3.98, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-(2,2,2-trifluoroethyl)-4-[[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidine-1-carboxamide is sourced from PubChem (CID 155108937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).