5-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(1-ethyl-1,2,4-triazol-3-yl)-3,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxamide

C21H23N9O — CID 155108953

IUPAC5-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(1-ethyl-1,2,4-triazol-3-yl)-3,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
SMILESCCn1cnc(NC(=O)N2CC3=CC(N(C)c4c(C#N)cnc5[nH]ccc45)CC3C2)n1
InChIInChI=1S/C21H23N9O/c1-3-30-12-25-20(27-30)26-21(31)29-10-13-6-16(7-14(13)11-29)28(2)18-15(8-22)9-24-19-17(18)4-5-23-19/h4-6,9,12,14,16H,3,7,10-11H2,1-2H3,(H,23,24)(H,26,27,31)
InChIKeyMXWDQWBASAFQJC-UHFFFAOYSA-N
MW417.48 g/mol
LogP2.34
Rot. Bonds4

About 5-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(1-ethyl-1,2,4-triazol-3-yl)-3,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxamide

5-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(1-ethyl-1,2,4-triazol-3-yl)-3,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxamide (PubChem CID 155108953) has the molecular formula C21H23N9O and a molecular weight of 417.48 g/mol. Its IUPAC name is 5-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(1-ethyl-1,2,4-triazol-3-yl)-3,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name5-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(1-ethyl-1,2,4-triazol-3-yl)-3,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
PubChem CID155108953
Molecular FormulaC21H23N9O
Molecular Weight417.48 g/mol
Exact Mass417.20
IUPAC Name5-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(1-ethyl-1,2,4-triazol-3-yl)-3,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
SMILESCCn1cnc(NC(=O)N2CC3=CC(N(C)c4c(C#N)cnc5[nH]ccc45)CC3C2)n1
InChIInChI=1S/C21H23N9O/c1-3-30-12-25-20(27-30)26-21(31)29-10-13-6-16(7-14(13)11-29)28(2)18-15(8-22)9-24-19-17(18)4-5-23-19/h4-6,9,12,14,16H,3,7,10-11H2,1-2H3,(H,23,24)(H,26,27,31)
InChIKeyMXWDQWBASAFQJC-UHFFFAOYSA-N
XLogP2.34
TPSA118.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3aR,6aS)-5-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 155108812
4-[[(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 166943269
(3aR,6aS)-5-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;bis((3aS,6aR)-5-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(3-oxo-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide);molecular hydrogen;hydrobromide
CID 165071091
N-(1-ethyl-1,2,4-triazol-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 155123142
1-[4-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclohexyl]-N-methylmethanesulfonamide
CID 118387042
(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
(3R)-3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxylic acid
CID 155253964
(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
N-[3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclobutyl]-4-(trifluoromethyl)benzenesulfonamide
CID 155108947
methyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138595526
(3R,4R)-3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2-dimethylpropyl)-4-ethylpyrrolidine-1-carboxamide
CID 155123255
propan-2-yl 4-[[(3S,4S)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138595579

Frequently Asked Questions

What is the IUPAC name of 5-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(1-ethyl-1,2,4-triazol-3-yl)-3,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxamide?
The IUPAC name of 5-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(1-ethyl-1,2,4-triazol-3-yl)-3,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxamide (CID 155108953) is 5-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(1-ethyl-1,2,4-triazol-3-yl)-3,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxamide.
What is the SMILES notation for 5-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(1-ethyl-1,2,4-triazol-3-yl)-3,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxamide?
The canonical SMILES for 5-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(1-ethyl-1,2,4-triazol-3-yl)-3,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxamide is CCn1cnc(NC(=O)N2CC3=CC(N(C)c4c(C#N)cnc5[nH]ccc45)CC3C2)n1.
What is the InChIKey of 5-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(1-ethyl-1,2,4-triazol-3-yl)-3,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxamide?
The InChIKey is MXWDQWBASAFQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N9O/c1-3-30-12-25-20(27-30)26-21(31)29-10-13-6-16(7-14(13)11-29)28(2)18-15(8-22)9-24-19-17(18)4-5-23-19/h4-6,9,12,14,16H,3,7,10-11H2,1-2H3,(H,23,24)(H,26,27,31).
What are the key properties of 5-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(1-ethyl-1,2,4-triazol-3-yl)-3,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxamide?
5-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(1-ethyl-1,2,4-triazol-3-yl)-3,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxamide has a molecular weight of 417.48 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(1-ethyl-1,2,4-triazol-3-yl)-3,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxamide is sourced from PubChem (CID 155108953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).