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

C22H16ClF3N6O — CID 25020534

IUPAC2-[1-(3-chloro-4-methoxyphenyl)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)cc1Cl
InChIInChI=1S/C22H16ClF3N6O/c1-11(12-3-4-18(33-2)17(23)5-12)31-21-30-8-13(7-27)19(32-21)16-10-29-20-15(16)6-14(9-28-20)22(24,25)26/h3-6,8-11H,1-2H3,(H,28,29)(H,30,31,32)
InChIKeyKGBLSXGRWKFBDG-UHFFFAOYSA-N
MW472.86 g/mol
LogP5.75
Rot. Bonds5

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

2-[1-(3-chloro-4-methoxyphenyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 25020534) has the molecular formula C22H16ClF3N6O and a molecular weight of 472.86 g/mol. Its IUPAC name is 2-[1-(3-chloro-4-methoxyphenyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[1-(3-chloro-4-methoxyphenyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID25020534
Molecular FormulaC22H16ClF3N6O
Molecular Weight472.86 g/mol
Exact Mass472.10
IUPAC Name2-[1-(3-chloro-4-methoxyphenyl)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)cc1Cl
InChIInChI=1S/C22H16ClF3N6O/c1-11(12-3-4-18(33-2)17(23)5-12)31-21-30-8-13(7-27)19(32-21)16-10-29-20-15(16)6-14(9-28-20)22(24,25)26/h3-6,8-11H,1-2H3,(H,28,29)(H,30,31,32)
InChIKeyKGBLSXGRWKFBDG-UHFFFAOYSA-N
XLogP5.75
TPSA99.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.86
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-4-methoxyphenyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[1-(3-chloro-4-methoxyphenyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 25020534) is 2-[1-(3-chloro-4-methoxyphenyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[1-(3-chloro-4-methoxyphenyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[1-(3-chloro-4-methoxyphenyl)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)cc1Cl.
What is the InChIKey of 2-[1-(3-chloro-4-methoxyphenyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is KGBLSXGRWKFBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N6O/c1-11(12-3-4-18(33-2)17(23)5-12)31-21-30-8-13(7-27)19(32-21)16-10-29-20-15(16)6-14(9-28-20)22(24,25)26/h3-6,8-11H,1-2H3,(H,28,29)(H,30,31,32).
What are the key properties of 2-[1-(3-chloro-4-methoxyphenyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
2-[1-(3-chloro-4-methoxyphenyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 472.86 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-4-methoxyphenyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 25020534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).