4-[[(3R,4R)-4-ethyl-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

C17H20F3N5O2S — CID 155123251

IUPAC4-[[(3R,4R)-4-ethyl-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCC[C@@H]1CN(S(=O)(=O)CCC(F)(F)F)C[C@@H]1Nc1c(C#N)cnc2[nH]ccc12
InChIInChI=1S/C17H20F3N5O2S/c1-2-11-9-25(28(26,27)6-4-17(18,19)20)10-14(11)24-15-12(7-21)8-23-16-13(15)3-5-22-16/h3,5,8,11,14H,2,4,6,9-10H2,1H3,(H2,22,23,24)/t11-,14+/m1/s1
InChIKeyMDWAXEZIMOAMDO-RISCZKNCSA-N
MW415.44 g/mol
LogP2.84
Rot. Bonds6

About 4-[[(3R,4R)-4-ethyl-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

4-[[(3R,4R)-4-ethyl-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 155123251) has the molecular formula C17H20F3N5O2S and a molecular weight of 415.44 g/mol. Its IUPAC name is 4-[[(3R,4R)-4-ethyl-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(3R,4R)-4-ethyl-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
PubChem CID155123251
Molecular FormulaC17H20F3N5O2S
Molecular Weight415.44 g/mol
Exact Mass415.13
IUPAC Name4-[[(3R,4R)-4-ethyl-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCC[C@@H]1CN(S(=O)(=O)CCC(F)(F)F)C[C@@H]1Nc1c(C#N)cnc2[nH]ccc12
InChIInChI=1S/C17H20F3N5O2S/c1-2-11-9-25(28(26,27)6-4-17(18,19)20)10-14(11)24-15-12(7-21)8-23-16-13(15)3-5-22-16/h3,5,8,11,14H,2,4,6,9-10H2,1H3,(H2,22,23,24)/t11-,14+/m1/s1
InChIKeyMDWAXEZIMOAMDO-RISCZKNCSA-N
XLogP2.84
TPSA101.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
3-ethyl-N-(2,2,2-trifluoroethyl)-4-[[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidine-1-carboxamide
CID 155108937
2-tert-butyl-3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxylic acid
CID 155253888
(3R)-3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxylic acid
CID 155253964
N-[(1S,2R,4S)-4-(cyclopropylsulfonylmethyl)-2-ethylcyclopentyl]-5-nitro-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 158991391
1-[4-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclohexyl]-N-methylmethanesulfonamide
CID 118387042
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
(3aS,6aR)-5-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-[3-[(dimethylamino)methyl]-1,2,4-thiadiazol-5-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 155108940
1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pent-4-enylsulfonyl]azetidine-3-carbonitrile
CID 166936621
2-[2-[4-(cyclohexylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethynyl]pyridine-3-carbonitrile
CID 156786298
ethyl 4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138595504
N-[[(3R,4R)-1-butylsulfonyl-4-methylpiperidin-3-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 142782028

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,4R)-4-ethyl-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 4-[[(3R,4R)-4-ethyl-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 155123251) is 4-[[(3R,4R)-4-ethyl-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 4-[[(3R,4R)-4-ethyl-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 4-[[(3R,4R)-4-ethyl-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is CC[C@@H]1CN(S(=O)(=O)CCC(F)(F)F)C[C@@H]1Nc1c(C#N)cnc2[nH]ccc12.
What is the InChIKey of 4-[[(3R,4R)-4-ethyl-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The InChIKey is MDWAXEZIMOAMDO-RISCZKNCSA-N. The full InChI is InChI=1S/C17H20F3N5O2S/c1-2-11-9-25(28(26,27)6-4-17(18,19)20)10-14(11)24-15-12(7-21)8-23-16-13(15)3-5-22-16/h3,5,8,11,14H,2,4,6,9-10H2,1H3,(H2,22,23,24)/t11-,14+/m1/s1.
What are the key properties of 4-[[(3R,4R)-4-ethyl-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
4-[[(3R,4R)-4-ethyl-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 415.44 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,4R)-4-ethyl-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 155123251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).