1-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[(3R)-3-iodomorpholin-4-yl]pyrimidin-5-yl]urea

C20H17F5IN5O3 — CID 166532146

IUPAC1-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[(3R)-3-iodomorpholin-4-yl]pyrimidin-5-yl]urea
SMILESCc1c(C(NC(=O)Nc2cnc(N3CCOC[C@H]3I)nc2)C(F)(F)F)oc2c(F)cc(F)cc12
InChIInChI=1S/C20H17F5IN5O3/c1-9-12-4-10(21)5-13(22)16(12)34-15(9)17(20(23,24)25)30-19(32)29-11-6-27-18(28-7-11)31-2-3-33-8-14(31)26/h4-7,14,17H,2-3,8H2,1H3,(H2,29,30,32)/t14-,17?/m0/s1
InChIKeyLBPZKUBIDDWOHR-MBIQTGHCSA-N
MW597.28 g/mol
LogP4.83
Rot. Bonds4

About 1-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[(3R)-3-iodomorpholin-4-yl]pyrimidin-5-yl]urea

1-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[(3R)-3-iodomorpholin-4-yl]pyrimidin-5-yl]urea (PubChem CID 166532146) has the molecular formula C20H17F5IN5O3 and a molecular weight of 597.28 g/mol. Its IUPAC name is 1-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[(3R)-3-iodomorpholin-4-yl]pyrimidin-5-yl]urea.

Molecular Properties

Compound Name1-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[(3R)-3-iodomorpholin-4-yl]pyrimidin-5-yl]urea
PubChem CID166532146
Molecular FormulaC20H17F5IN5O3
Molecular Weight597.28 g/mol
Exact Mass597.03
IUPAC Name1-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[(3R)-3-iodomorpholin-4-yl]pyrimidin-5-yl]urea
SMILESCc1c(C(NC(=O)Nc2cnc(N3CCOC[C@H]3I)nc2)C(F)(F)F)oc2c(F)cc(F)cc12
InChIInChI=1S/C20H17F5IN5O3/c1-9-12-4-10(21)5-13(22)16(12)34-15(9)17(20(23,24)25)30-19(32)29-11-6-27-18(28-7-11)31-2-3-33-8-14(31)26/h4-7,14,17H,2-3,8H2,1H3,(H2,29,30,32)/t14-,17?/m0/s1
InChIKeyLBPZKUBIDDWOHR-MBIQTGHCSA-N
XLogP4.83
TPSA92.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.28
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[(3R)-3-iodomorpholin-4-yl]pyrimidin-5-yl]urea?
The IUPAC name of 1-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[(3R)-3-iodomorpholin-4-yl]pyrimidin-5-yl]urea (CID 166532146) is 1-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[(3R)-3-iodomorpholin-4-yl]pyrimidin-5-yl]urea.
What is the SMILES notation for 1-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[(3R)-3-iodomorpholin-4-yl]pyrimidin-5-yl]urea?
The canonical SMILES for 1-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[(3R)-3-iodomorpholin-4-yl]pyrimidin-5-yl]urea is Cc1c(C(NC(=O)Nc2cnc(N3CCOC[C@H]3I)nc2)C(F)(F)F)oc2c(F)cc(F)cc12.
What is the InChIKey of 1-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[(3R)-3-iodomorpholin-4-yl]pyrimidin-5-yl]urea?
The InChIKey is LBPZKUBIDDWOHR-MBIQTGHCSA-N. The full InChI is InChI=1S/C20H17F5IN5O3/c1-9-12-4-10(21)5-13(22)16(12)34-15(9)17(20(23,24)25)30-19(32)29-11-6-27-18(28-7-11)31-2-3-33-8-14(31)26/h4-7,14,17H,2-3,8H2,1H3,(H2,29,30,32)/t14-,17?/m0/s1.
What are the key properties of 1-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[(3R)-3-iodomorpholin-4-yl]pyrimidin-5-yl]urea?
1-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[(3R)-3-iodomorpholin-4-yl]pyrimidin-5-yl]urea has a molecular weight of 597.28 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]-3-[2-[(3R)-3-iodomorpholin-4-yl]pyrimidin-5-yl]urea is sourced from PubChem (CID 166532146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).