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

C21H15F3N6O — CID 25020320

IUPAC2-[(4-methoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCOc1ccc(CNc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)cc1
InChIInChI=1S/C21H15F3N6O/c1-31-15-4-2-12(3-5-15)8-28-20-29-9-13(7-25)18(30-20)17-11-27-19-16(17)6-14(10-26-19)21(22,23)24/h2-6,9-11H,8H2,1H3,(H,26,27)(H,28,29,30)
InChIKeyWQWFPOXCEKUAHB-UHFFFAOYSA-N
MW424.39 g/mol
LogP4.53
Rot. Bonds5

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

2-[(4-methoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 25020320) has the molecular formula C21H15F3N6O and a molecular weight of 424.39 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID25020320
Molecular FormulaC21H15F3N6O
Molecular Weight424.39 g/mol
Exact Mass424.13
IUPAC Name2-[(4-methoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCOc1ccc(CNc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)cc1
InChIInChI=1S/C21H15F3N6O/c1-31-15-4-2-12(3-5-15)8-28-20-29-9-13(7-25)18(30-20)17-11-27-19-16(17)6-14(10-26-19)21(22,23)24/h2-6,9-11H,8H2,1H3,(H,26,27)(H,28,29,30)
InChIKeyWQWFPOXCEKUAHB-UHFFFAOYSA-N
XLogP4.53
TPSA99.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.39
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Plx-5622
CID 52936034
7-butyl-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine
CID 3641059
Meriolin 3
CID 23727981
Meriolin 5
CID 23727982
6-(4-methoxyphenyl)-7-methyl-5H-pyrrolo[2,3-b]pyrazine
CID 6538782
6-(4-methoxyphenyl)-7-propyl-5H-pyrrolo[2,3-b]pyrazine
CID 6538784
6-phenyl[5H]pyrrolo[2,3-b]pyrazine (aloisine) 36
CID 6538786
6-phenyl[5H]pyrrolo[2,3-b]pyrazine (aloisine) 34
CID 6538787
Rwj-68354
CID 9819053
2-(4-methoxyphenyl)-6-phenyl-9H-purine
CID 11536774
Meriolin 6
CID 24801185
Meriolin 4
CID 24801697

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(4-methoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 25020320) is 2-[(4-methoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(4-methoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(4-methoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is COc1ccc(CNc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is WQWFPOXCEKUAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N6O/c1-31-15-4-2-12(3-5-15)8-28-20-29-9-13(7-25)18(30-20)17-11-27-19-16(17)6-14(10-26-19)21(22,23)24/h2-6,9-11H,8H2,1H3,(H,26,27)(H,28,29,30).
What are the key properties of 2-[(4-methoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
2-[(4-methoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 424.39 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 25020320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).