2-[(2-hydroxy-1-pyridin-3-ylethyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C20H14F3N7O — CID 25020650

IUPAC2-[(2-hydroxy-1-pyridin-3-ylethyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NC(CO)c2cccnc2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12
InChIInChI=1S/C20H14F3N7O/c21-20(22,23)13-4-14-15(9-27-18(14)26-8-13)17-12(5-24)7-28-19(30-17)29-16(10-31)11-2-1-3-25-6-11/h1-4,6-9,16,31H,10H2,(H,26,27)(H,28,29,30)
InChIKeyZFPMLWLUELWGTA-UHFFFAOYSA-N
MW425.37 g/mol
LogP3.45
Rot. Bonds5

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

2-[(2-hydroxy-1-pyridin-3-ylethyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 25020650) has the molecular formula C20H14F3N7O and a molecular weight of 425.37 g/mol. Its IUPAC name is 2-[(2-hydroxy-1-pyridin-3-ylethyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(2-hydroxy-1-pyridin-3-ylethyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID25020650
Molecular FormulaC20H14F3N7O
Molecular Weight425.37 g/mol
Exact Mass425.12
IUPAC Name2-[(2-hydroxy-1-pyridin-3-ylethyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NC(CO)c2cccnc2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12
InChIInChI=1S/C20H14F3N7O/c21-20(22,23)13-4-14-15(9-27-18(14)26-8-13)17-12(5-24)7-28-19(30-17)29-16(10-31)11-2-1-3-25-6-11/h1-4,6-9,16,31H,10H2,(H,26,27)(H,28,29,30)
InChIKeyZFPMLWLUELWGTA-UHFFFAOYSA-N
XLogP3.45
TPSA123.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.37
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-1-pyridin-3-ylethyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(2-hydroxy-1-pyridin-3-ylethyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 25020650) is 2-[(2-hydroxy-1-pyridin-3-ylethyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(2-hydroxy-1-pyridin-3-ylethyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(2-hydroxy-1-pyridin-3-ylethyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is N#Cc1cnc(NC(CO)c2cccnc2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.
What is the InChIKey of 2-[(2-hydroxy-1-pyridin-3-ylethyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is ZFPMLWLUELWGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N7O/c21-20(22,23)13-4-14-15(9-27-18(14)26-8-13)17-12(5-24)7-28-19(30-17)29-16(10-31)11-2-1-3-25-6-11/h1-4,6-9,16,31H,10H2,(H,26,27)(H,28,29,30).
What are the key properties of 2-[(2-hydroxy-1-pyridin-3-ylethyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
2-[(2-hydroxy-1-pyridin-3-ylethyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 425.37 g/mol, XLogP of 3.45, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-1-pyridin-3-ylethyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 25020650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).