1-(6-amino-5-fluoro-3-pyridinyl)-3-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea

C17H12F6N4O2 — CID 166533005

IUPAC1-(6-amino-5-fluoro-3-pyridinyl)-3-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea
SMILESCc1c([C@@H](NC(=O)Nc2cnc(N)c(F)c2)C(F)(F)F)oc2c(F)cc(F)cc12
InChIInChI=1S/C17H12F6N4O2/c1-6-9-2-7(18)3-10(19)13(9)29-12(6)14(17(21,22)23)27-16(28)26-8-4-11(20)15(24)25-5-8/h2-5,14H,1H3,(H2,24,25)(H2,26,27,28)/t14-/m1/s1
InChIKeyMOORVYVVAQDSDW-CQSZACIVSA-N
MW418.30 g/mol
LogP4.56
Rot. Bonds3

About 1-(6-amino-5-fluoro-3-pyridinyl)-3-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea

1-(6-amino-5-fluoro-3-pyridinyl)-3-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea (PubChem CID 166533005) has the molecular formula C17H12F6N4O2 and a molecular weight of 418.30 g/mol. Its IUPAC name is 1-(6-amino-5-fluoro-3-pyridinyl)-3-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea.

Molecular Properties

Compound Name1-(6-amino-5-fluoro-3-pyridinyl)-3-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea
PubChem CID166533005
Molecular FormulaC17H12F6N4O2
Molecular Weight418.30 g/mol
Exact Mass418.09
IUPAC Name1-(6-amino-5-fluoro-3-pyridinyl)-3-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea
SMILESCc1c([C@@H](NC(=O)Nc2cnc(N)c(F)c2)C(F)(F)F)oc2c(F)cc(F)cc12
InChIInChI=1S/C17H12F6N4O2/c1-6-9-2-7(18)3-10(19)13(9)29-12(6)14(17(21,22)23)27-16(28)26-8-4-11(20)15(24)25-5-8/h2-5,14H,1H3,(H2,24,25)(H2,26,27,28)/t14-/m1/s1
InChIKeyMOORVYVVAQDSDW-CQSZACIVSA-N
XLogP4.56
TPSA93.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.30
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-5-fluoro-3-pyridinyl)-3-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea?
The IUPAC name of 1-(6-amino-5-fluoro-3-pyridinyl)-3-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea (CID 166533005) is 1-(6-amino-5-fluoro-3-pyridinyl)-3-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea.
What is the SMILES notation for 1-(6-amino-5-fluoro-3-pyridinyl)-3-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea?
The canonical SMILES for 1-(6-amino-5-fluoro-3-pyridinyl)-3-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea is Cc1c([C@@H](NC(=O)Nc2cnc(N)c(F)c2)C(F)(F)F)oc2c(F)cc(F)cc12.
What is the InChIKey of 1-(6-amino-5-fluoro-3-pyridinyl)-3-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea?
The InChIKey is MOORVYVVAQDSDW-CQSZACIVSA-N. The full InChI is InChI=1S/C17H12F6N4O2/c1-6-9-2-7(18)3-10(19)13(9)29-12(6)14(17(21,22)23)27-16(28)26-8-4-11(20)15(24)25-5-8/h2-5,14H,1H3,(H2,24,25)(H2,26,27,28)/t14-/m1/s1.
What are the key properties of 1-(6-amino-5-fluoro-3-pyridinyl)-3-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea?
1-(6-amino-5-fluoro-3-pyridinyl)-3-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea has a molecular weight of 418.30 g/mol, XLogP of 4.56, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-5-fluoro-3-pyridinyl)-3-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea is sourced from PubChem (CID 166533005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).