1-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrimidin-2-yl]-3-(trifluoromethyl)pyrazole-4-carbonitrile

C21H17F3N6O3 — CID 139388397

IUPAC1-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrimidin-2-yl]-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCc1c([C@@H](O)CNCc2cnc(-n3cc(C#N)c(C(F)(F)F)n3)nc2)ccc2c1COC2=O
InChIInChI=1S/C21H17F3N6O3/c1-11-14(2-3-15-16(11)10-33-19(15)32)17(31)8-26-5-12-6-27-20(28-7-12)30-9-13(4-25)18(29-30)21(22,23)24/h2-3,6-7,9,17,26,31H,5,8,10H2,1H3/t17-/m0/s1
InChIKeyJFOCMUYZEKNCHK-KRWDZBQOSA-N
MW458.40 g/mol
LogP2.35
Rot. Bonds6

About 1-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrimidin-2-yl]-3-(trifluoromethyl)pyrazole-4-carbonitrile

1-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrimidin-2-yl]-3-(trifluoromethyl)pyrazole-4-carbonitrile (PubChem CID 139388397) has the molecular formula C21H17F3N6O3 and a molecular weight of 458.40 g/mol. Its IUPAC name is 1-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrimidin-2-yl]-3-(trifluoromethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrimidin-2-yl]-3-(trifluoromethyl)pyrazole-4-carbonitrile
PubChem CID139388397
Molecular FormulaC21H17F3N6O3
Molecular Weight458.40 g/mol
Exact Mass458.13
IUPAC Name1-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrimidin-2-yl]-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCc1c([C@@H](O)CNCc2cnc(-n3cc(C#N)c(C(F)(F)F)n3)nc2)ccc2c1COC2=O
InChIInChI=1S/C21H17F3N6O3/c1-11-14(2-3-15-16(11)10-33-19(15)32)17(31)8-26-5-12-6-27-20(28-7-12)30-9-13(4-25)18(29-30)21(22,23)24/h2-3,6-7,9,17,26,31H,5,8,10H2,1H3/t17-/m0/s1
InChIKeyJFOCMUYZEKNCHK-KRWDZBQOSA-N
XLogP2.35
TPSA125.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.40
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrimidin-2-yl]-3-(trifluoromethyl)pyrazole-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrimidin-2-yl]-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The IUPAC name of 1-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrimidin-2-yl]-3-(trifluoromethyl)pyrazole-4-carbonitrile (CID 139388397) is 1-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrimidin-2-yl]-3-(trifluoromethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrimidin-2-yl]-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 1-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrimidin-2-yl]-3-(trifluoromethyl)pyrazole-4-carbonitrile is Cc1c([C@@H](O)CNCc2cnc(-n3cc(C#N)c(C(F)(F)F)n3)nc2)ccc2c1COC2=O.
What is the InChIKey of 1-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrimidin-2-yl]-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The InChIKey is JFOCMUYZEKNCHK-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H17F3N6O3/c1-11-14(2-3-15-16(11)10-33-19(15)32)17(31)8-26-5-12-6-27-20(28-7-12)30-9-13(4-25)18(29-30)21(22,23)24/h2-3,6-7,9,17,26,31H,5,8,10H2,1H3/t17-/m0/s1.
What are the key properties of 1-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrimidin-2-yl]-3-(trifluoromethyl)pyrazole-4-carbonitrile?
1-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrimidin-2-yl]-3-(trifluoromethyl)pyrazole-4-carbonitrile has a molecular weight of 458.40 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrimidin-2-yl]-3-(trifluoromethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 139388397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).