2-[1-(6-methoxy-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C21H16F3N7O — CID 59414586

IUPAC2-[1-(6-methoxy-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCOc1ccc(C(C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)cn1
InChIInChI=1S/C21H16F3N7O/c1-11(12-3-4-17(32-2)26-7-12)30-20-29-8-13(6-25)18(31-20)16-10-28-19-15(16)5-14(9-27-19)21(22,23)24/h3-5,7-11H,1-2H3,(H,27,28)(H,29,30,31)
InChIKeyCJNUJVXPPFNWBD-UHFFFAOYSA-N
MW439.40 g/mol
LogP4.49
Rot. Bonds5

About 2-[1-(6-methoxy-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

2-[1-(6-methoxy-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 59414586) has the molecular formula C21H16F3N7O and a molecular weight of 439.40 g/mol. Its IUPAC name is 2-[1-(6-methoxy-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[1-(6-methoxy-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID59414586
Molecular FormulaC21H16F3N7O
Molecular Weight439.40 g/mol
Exact Mass439.14
IUPAC Name2-[1-(6-methoxy-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCOc1ccc(C(C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)cn1
InChIInChI=1S/C21H16F3N7O/c1-11(12-3-4-17(32-2)26-7-12)30-20-29-8-13(6-25)18(31-20)16-10-28-19-15(16)5-14(9-27-19)21(22,23)24/h3-5,7-11H,1-2H3,(H,27,28)(H,29,30,31)
InChIKeyCJNUJVXPPFNWBD-UHFFFAOYSA-N
XLogP4.49
TPSA112.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.40
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-methoxy-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[1-(6-methoxy-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 59414586) is 2-[1-(6-methoxy-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[1-(6-methoxy-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[1-(6-methoxy-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is COc1ccc(C(C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)cn1.
What is the InChIKey of 2-[1-(6-methoxy-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is CJNUJVXPPFNWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N7O/c1-11(12-3-4-17(32-2)26-7-12)30-20-29-8-13(6-25)18(31-20)16-10-28-19-15(16)5-14(9-27-19)21(22,23)24/h3-5,7-11H,1-2H3,(H,27,28)(H,29,30,31).
What are the key properties of 2-[1-(6-methoxy-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
2-[1-(6-methoxy-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 439.40 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-methoxy-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 59414586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).