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

C26H17F3N6O — CID 59414599

IUPAC2-[(4-phenoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccc(Oc3ccccc3)cc2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12
InChIInChI=1S/C26H17F3N6O/c27-26(28,29)18-10-21-22(15-32-24(21)31-14-18)23-17(11-30)13-34-25(35-23)33-12-16-6-8-20(9-7-16)36-19-4-2-1-3-5-19/h1-10,13-15H,12H2,(H,31,32)(H,33,34,35)
InChIKeyPPSHARGLZADSMC-UHFFFAOYSA-N
MW486.46 g/mol
LogP6.31
Rot. Bonds6

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

2-[(4-phenoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 59414599) has the molecular formula C26H17F3N6O and a molecular weight of 486.46 g/mol. Its IUPAC name is 2-[(4-phenoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(4-phenoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID59414599
Molecular FormulaC26H17F3N6O
Molecular Weight486.46 g/mol
Exact Mass486.14
IUPAC Name2-[(4-phenoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccc(Oc3ccccc3)cc2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12
InChIInChI=1S/C26H17F3N6O/c27-26(28,29)18-10-21-22(15-32-24(21)31-14-18)23-17(11-30)13-34-25(35-23)33-12-16-6-8-20(9-7-16)36-19-4-2-1-3-5-19/h1-10,13-15H,12H2,(H,31,32)(H,33,34,35)
InChIKeyPPSHARGLZADSMC-UHFFFAOYSA-N
XLogP6.31
TPSA99.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.46
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(4-phenoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 59414599) is 2-[(4-phenoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(4-phenoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(4-phenoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is N#Cc1cnc(NCc2ccc(Oc3ccccc3)cc2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.
What is the InChIKey of 2-[(4-phenoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is PPSHARGLZADSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3N6O/c27-26(28,29)18-10-21-22(15-32-24(21)31-14-18)23-17(11-30)13-34-25(35-23)33-12-16-6-8-20(9-7-16)36-19-4-2-1-3-5-19/h1-10,13-15H,12H2,(H,31,32)(H,33,34,35).
What are the key properties of 2-[(4-phenoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
2-[(4-phenoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 486.46 g/mol, XLogP of 6.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 59414599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).