[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]-methylcyanamide

C15H8F3N7 — CID 175265561

IUPAC[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]-methylcyanamide
SMILESCN(C#N)c1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1
InChIInChI=1S/C15H8F3N7/c1-25(7-20)14-23-4-8(3-19)12(24-14)11-6-22-13-10(11)2-9(5-21-13)15(16,17)18/h2,4-6H,1H3,(H,21,22)
InChIKeyXCCMCSXJYPUFEO-UHFFFAOYSA-N
MW343.27 g/mol
LogP2.83
Rot. Bonds2

About [5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]-methylcyanamide

[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]-methylcyanamide (PubChem CID 175265561) has the molecular formula C15H8F3N7 and a molecular weight of 343.27 g/mol. Its IUPAC name is [5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]-methylcyanamide.

Molecular Properties

Compound Name[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]-methylcyanamide
PubChem CID175265561
Molecular FormulaC15H8F3N7
Molecular Weight343.27 g/mol
Exact Mass343.08
IUPAC Name[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]-methylcyanamide
SMILESCN(C#N)c1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1
InChIInChI=1S/C15H8F3N7/c1-25(7-20)14-23-4-8(3-19)12(24-14)11-6-22-13-10(11)2-9(5-21-13)15(16,17)18/h2,4-6H,1H3,(H,21,22)
InChIKeyXCCMCSXJYPUFEO-UHFFFAOYSA-N
XLogP2.83
TPSA105.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-(4-morpholin-4-yl-7H-pyrrolo(2,3-d)pyrimidin-5-yl)pyrrole-2-carbonitrile
CID 89915073
5-(1H-pyrrolo(2,3-b)pyridin-3-ylmethyl)-N-((4-(trifluoromethyl)phenyl)methyl)pyridin-2-amine
CID 11545419
PF-06447475
CID 72706840
6-Azanyl-4-(3-Methylphenyl)-1~{h}-Pyrrolo[2,3-B]pyridine-3-Carbonitrile
CID 86287744
N-(3-fluoropyridin-4-yl)-2-[6-(trifluoromethyl)pyridin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 126537450
5-(2-azanylpyridin-4-yl)-~{N}-[[2,6-bis(fluoranyl)phenyl]methyl]-2-methyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
CID 135283800
5-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 10537176
4-(1H-Pyrrolo[2,3-B]pyridin-3-YL)pyrimidin-2-amine
CID 11637090
4-[7-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-6-yl]pyridine
CID 11011717
4-(1,2-dihydrospiro(indole-3,4'-piperidine))-7H-pyrrolo(2,3-d)pyrimidine-5-carbonitrile
CID 11996623
4-(2,4-Dimethylphenyl)-2-(Methylsulfanyl)-7h-Pyrrolo[2,3-D]pyrimidine-5-Carbonitrile
CID 16738716
N-(3-{[(5-Cyano-2-Phenyl-1h-Pyrrolo[2,3-B]pyridin-4-Yl)amino]methyl}pyridin-2-Yl)-N-Methylmethanesulfonamide
CID 71277531

Frequently Asked Questions

What is the IUPAC name of [5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]-methylcyanamide?
The IUPAC name of [5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]-methylcyanamide (CID 175265561) is [5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]-methylcyanamide.
What is the SMILES notation for [5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]-methylcyanamide?
The canonical SMILES for [5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]-methylcyanamide is CN(C#N)c1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1.
What is the InChIKey of [5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]-methylcyanamide?
The InChIKey is XCCMCSXJYPUFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F3N7/c1-25(7-20)14-23-4-8(3-19)12(24-14)11-6-22-13-10(11)2-9(5-21-13)15(16,17)18/h2,4-6H,1H3,(H,21,22).
What are the key properties of [5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]-methylcyanamide?
[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]-methylcyanamide has a molecular weight of 343.27 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]-methylcyanamide is sourced from PubChem (CID 175265561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).