(3R,4R)-3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2-dimethylpropyl)-4-ethylpyrrolidine-1-carboxamide

C20H28N6O — CID 155123255

IUPAC(3R,4R)-3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2-dimethylpropyl)-4-ethylpyrrolidine-1-carboxamide
SMILESCC[C@@H]1CN(C(=O)NCC(C)(C)C)C[C@@H]1Nc1c(C#N)cnc2[nH]ccc12
InChIInChI=1S/C20H28N6O/c1-5-13-10-26(19(27)24-12-20(2,3)4)11-16(13)25-17-14(8-21)9-23-18-15(17)6-7-22-18/h6-7,9,13,16H,5,10-12H2,1-4H3,(H,24,27)(H2,22,23,25)/t13-,16+/m1/s1
InChIKeyWTOJVTCGSZPAAP-CJNGLKHVSA-N
MW368.49 g/mol
LogP3.31
Rot. Bonds4

About (3R,4R)-3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2-dimethylpropyl)-4-ethylpyrrolidine-1-carboxamide

(3R,4R)-3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2-dimethylpropyl)-4-ethylpyrrolidine-1-carboxamide (PubChem CID 155123255) has the molecular formula C20H28N6O and a molecular weight of 368.49 g/mol. Its IUPAC name is (3R,4R)-3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2-dimethylpropyl)-4-ethylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R,4R)-3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2-dimethylpropyl)-4-ethylpyrrolidine-1-carboxamide
PubChem CID155123255
Molecular FormulaC20H28N6O
Molecular Weight368.49 g/mol
Exact Mass368.23
IUPAC Name(3R,4R)-3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2-dimethylpropyl)-4-ethylpyrrolidine-1-carboxamide
SMILESCC[C@@H]1CN(C(=O)NCC(C)(C)C)C[C@@H]1Nc1c(C#N)cnc2[nH]ccc12
InChIInChI=1S/C20H28N6O/c1-5-13-10-26(19(27)24-12-20(2,3)4)11-16(13)25-17-14(8-21)9-23-18-15(17)6-7-22-18/h6-7,9,13,16H,5,10-12H2,1-4H3,(H,24,27)(H2,22,23,25)/t13-,16+/m1/s1
InChIKeyWTOJVTCGSZPAAP-CJNGLKHVSA-N
XLogP3.31
TPSA96.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3R,4R)-3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2-dimethylpropyl)-4-ethylpyrrolidine-1-carboxamide with MolForge

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Related Compounds

3-ethyl-N-(2,2,2-trifluoroethyl)-4-[[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidine-1-carboxamide
CID 155108937
4-[[(3R,4R)-4-ethyl-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 155123251
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
(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
(3aS)-5-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 155123248
3-[(3R)-3-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CID 162174537
ethyl 4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138595504
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
methyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138595580
propyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138595511
(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

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2-dimethylpropyl)-4-ethylpyrrolidine-1-carboxamide?
The IUPAC name of (3R,4R)-3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2-dimethylpropyl)-4-ethylpyrrolidine-1-carboxamide (CID 155123255) is (3R,4R)-3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2-dimethylpropyl)-4-ethylpyrrolidine-1-carboxamide.
What is the SMILES notation for (3R,4R)-3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2-dimethylpropyl)-4-ethylpyrrolidine-1-carboxamide?
The canonical SMILES for (3R,4R)-3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2-dimethylpropyl)-4-ethylpyrrolidine-1-carboxamide is CC[C@@H]1CN(C(=O)NCC(C)(C)C)C[C@@H]1Nc1c(C#N)cnc2[nH]ccc12.
What is the InChIKey of (3R,4R)-3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2-dimethylpropyl)-4-ethylpyrrolidine-1-carboxamide?
The InChIKey is WTOJVTCGSZPAAP-CJNGLKHVSA-N. The full InChI is InChI=1S/C20H28N6O/c1-5-13-10-26(19(27)24-12-20(2,3)4)11-16(13)25-17-14(8-21)9-23-18-15(17)6-7-22-18/h6-7,9,13,16H,5,10-12H2,1-4H3,(H,24,27)(H2,22,23,25)/t13-,16+/m1/s1.
What are the key properties of (3R,4R)-3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2-dimethylpropyl)-4-ethylpyrrolidine-1-carboxamide?
(3R,4R)-3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2-dimethylpropyl)-4-ethylpyrrolidine-1-carboxamide has a molecular weight of 368.49 g/mol, XLogP of 3.31, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2-dimethylpropyl)-4-ethylpyrrolidine-1-carboxamide is sourced from PubChem (CID 155123255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).