2-(3-imidazol-1-ylpropylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C19H15F3N8 — CID 59414484

IUPAC2-(3-imidazol-1-ylpropylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCCCn2ccnc2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12
InChIInChI=1S/C19H15F3N8/c20-19(21,22)13-6-14-15(10-27-17(14)26-9-13)16-12(7-23)8-28-18(29-16)25-2-1-4-30-5-3-24-11-30/h3,5-6,8-11H,1-2,4H2,(H,26,27)(H,25,28,29)
InChIKeyQANODFSXMCYDTN-UHFFFAOYSA-N
MW412.38 g/mol
LogP3.61
Rot. Bonds6

About 2-(3-imidazol-1-ylpropylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

2-(3-imidazol-1-ylpropylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 59414484) has the molecular formula C19H15F3N8 and a molecular weight of 412.38 g/mol. Its IUPAC name is 2-(3-imidazol-1-ylpropylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(3-imidazol-1-ylpropylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID59414484
Molecular FormulaC19H15F3N8
Molecular Weight412.38 g/mol
Exact Mass412.14
IUPAC Name2-(3-imidazol-1-ylpropylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCCCn2ccnc2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12
InChIInChI=1S/C19H15F3N8/c20-19(21,22)13-6-14-15(10-27-17(14)26-9-13)16-12(7-23)8-28-18(29-16)25-2-1-4-30-5-3-24-11-30/h3,5-6,8-11H,1-2,4H2,(H,26,27)(H,25,28,29)
InChIKeyQANODFSXMCYDTN-UHFFFAOYSA-N
XLogP3.61
TPSA108.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.38
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-imidazol-1-ylpropylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-(3-imidazol-1-ylpropylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 59414484) is 2-(3-imidazol-1-ylpropylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(3-imidazol-1-ylpropylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(3-imidazol-1-ylpropylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is N#Cc1cnc(NCCCn2ccnc2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.
What is the InChIKey of 2-(3-imidazol-1-ylpropylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is QANODFSXMCYDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N8/c20-19(21,22)13-6-14-15(10-27-17(14)26-9-13)16-12(7-23)8-28-18(29-16)25-2-1-4-30-5-3-24-11-30/h3,5-6,8-11H,1-2,4H2,(H,26,27)(H,25,28,29).
What are the key properties of 2-(3-imidazol-1-ylpropylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
2-(3-imidazol-1-ylpropylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 412.38 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-imidazol-1-ylpropylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 59414484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).