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

C21H18F2N6O3 — CID 139388114

IUPAC3-(difluoromethyl)-1-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrimidin-2-yl]pyrazole-4-carbonitrile
SMILESCc1c([C@@H](O)CNCc2cnc(-n3cc(C#N)c(C(F)F)n3)nc2)ccc2c1COC2=O
InChIInChI=1S/C21H18F2N6O3/c1-11-14(2-3-15-16(11)10-32-20(15)31)17(30)8-25-5-12-6-26-21(27-7-12)29-9-13(4-24)18(28-29)19(22)23/h2-3,6-7,9,17,19,25,30H,5,8,10H2,1H3/t17-/m0/s1
InChIKeyDPGVCXACDOUKDA-KRWDZBQOSA-N
MW440.41 g/mol
LogP2.27
Rot. Bonds7

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

3-(difluoromethyl)-1-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrimidin-2-yl]pyrazole-4-carbonitrile (PubChem CID 139388114) has the molecular formula C21H18F2N6O3 and a molecular weight of 440.41 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrimidin-2-yl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-(difluoromethyl)-1-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrimidin-2-yl]pyrazole-4-carbonitrile
PubChem CID139388114
Molecular FormulaC21H18F2N6O3
Molecular Weight440.41 g/mol
Exact Mass440.14
IUPAC Name3-(difluoromethyl)-1-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrimidin-2-yl]pyrazole-4-carbonitrile
SMILESCc1c([C@@H](O)CNCc2cnc(-n3cc(C#N)c(C(F)F)n3)nc2)ccc2c1COC2=O
InChIInChI=1S/C21H18F2N6O3/c1-11-14(2-3-15-16(11)10-32-20(15)31)17(30)8-25-5-12-6-26-21(27-7-12)29-9-13(4-24)18(28-29)19(22)23/h2-3,6-7,9,17,19,25,30H,5,8,10H2,1H3/t17-/m0/s1
InChIKeyDPGVCXACDOUKDA-KRWDZBQOSA-N
XLogP2.27
TPSA125.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrimidin-2-yl]pyrazole-4-carbonitrile?
The IUPAC name of 3-(difluoromethyl)-1-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrimidin-2-yl]pyrazole-4-carbonitrile (CID 139388114) is 3-(difluoromethyl)-1-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrimidin-2-yl]pyrazole-4-carbonitrile.
What is the SMILES notation for 3-(difluoromethyl)-1-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrimidin-2-yl]pyrazole-4-carbonitrile?
The canonical SMILES for 3-(difluoromethyl)-1-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrimidin-2-yl]pyrazole-4-carbonitrile is Cc1c([C@@H](O)CNCc2cnc(-n3cc(C#N)c(C(F)F)n3)nc2)ccc2c1COC2=O.
What is the InChIKey of 3-(difluoromethyl)-1-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrimidin-2-yl]pyrazole-4-carbonitrile?
The InChIKey is DPGVCXACDOUKDA-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H18F2N6O3/c1-11-14(2-3-15-16(11)10-32-20(15)31)17(30)8-25-5-12-6-26-21(27-7-12)29-9-13(4-24)18(28-29)19(22)23/h2-3,6-7,9,17,19,25,30H,5,8,10H2,1H3/t17-/m0/s1.
What are the key properties of 3-(difluoromethyl)-1-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrimidin-2-yl]pyrazole-4-carbonitrile?
3-(difluoromethyl)-1-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrimidin-2-yl]pyrazole-4-carbonitrile has a molecular weight of 440.41 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrimidin-2-yl]pyrazole-4-carbonitrile is sourced from PubChem (CID 139388114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).