1-[(3S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-2-azabicyclo[2.1.1]hexan-3-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one

C26H19F5N4O4S — CID 147168850

IUPAC1-[(3S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-2-azabicyclo[2.1.1]hexan-3-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one
SMILESO=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)c(F)cn1)[C@@H]1C2CC(C2)N1S(=O)(=O)c1cc2cc(F)ccc2o1
InChIInChI=1S/C26H19F5N4O4S/c27-16-1-4-22-13(5-16)8-23(39-22)40(37,38)35-18-6-14(7-18)24(35)21(36)3-2-17-9-19(20(28)12-32-17)15-10-33-25(34-11-15)26(29,30)31/h1,4-5,8-12,14,18,24H,2-3,6-7H2/t14?,18?,24-/m0/s1
InChIKeyBXIFKCSYQUOXRD-SQFHBJTLSA-N
MW578.52 g/mol
LogP4.94
Rot. Bonds7

About 1-[(3S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-2-azabicyclo[2.1.1]hexan-3-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one

1-[(3S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-2-azabicyclo[2.1.1]hexan-3-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one (PubChem CID 147168850) has the molecular formula C26H19F5N4O4S and a molecular weight of 578.52 g/mol. Its IUPAC name is 1-[(3S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-2-azabicyclo[2.1.1]hexan-3-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-[(3S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-2-azabicyclo[2.1.1]hexan-3-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one
PubChem CID147168850
Molecular FormulaC26H19F5N4O4S
Molecular Weight578.52 g/mol
Exact Mass578.10
IUPAC Name1-[(3S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-2-azabicyclo[2.1.1]hexan-3-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one
SMILESO=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)c(F)cn1)[C@@H]1C2CC(C2)N1S(=O)(=O)c1cc2cc(F)ccc2o1
InChIInChI=1S/C26H19F5N4O4S/c27-16-1-4-22-13(5-16)8-23(39-22)40(37,38)35-18-6-14(7-18)24(35)21(36)3-2-17-9-19(20(28)12-32-17)15-10-33-25(34-11-15)26(29,30)31/h1,4-5,8-12,14,18,24H,2-3,6-7H2/t14?,18?,24-/m0/s1
InChIKeyBXIFKCSYQUOXRD-SQFHBJTLSA-N
XLogP4.94
TPSA106.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.52
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(3S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-2-azabicyclo[2.1.1]hexan-3-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one with MolForge

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Related Compounds

US10626112, Example 224
CID 122685628
US10626112, Example 90
CID 122696010
US10626112, Example 388
CID 91826714
US10626112, Example 407
CID 122685615
US10626112, Example 389
CID 122685631
US10626112, Example 199
CID 122685633
US10626112, Example 270
CID 122685667
US10626112, Example 425
CID 122685675
US10626112, Example 421
CID 122685694
US10626112, Example 329
CID 122685726
US10626112, Example 387
CID 122685735
US10626112, Example 247
CID 122685753

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-2-azabicyclo[2.1.1]hexan-3-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one?
The IUPAC name of 1-[(3S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-2-azabicyclo[2.1.1]hexan-3-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one (CID 147168850) is 1-[(3S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-2-azabicyclo[2.1.1]hexan-3-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one.
What is the SMILES notation for 1-[(3S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-2-azabicyclo[2.1.1]hexan-3-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one?
The canonical SMILES for 1-[(3S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-2-azabicyclo[2.1.1]hexan-3-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one is O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)c(F)cn1)[C@@H]1C2CC(C2)N1S(=O)(=O)c1cc2cc(F)ccc2o1.
What is the InChIKey of 1-[(3S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-2-azabicyclo[2.1.1]hexan-3-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one?
The InChIKey is BXIFKCSYQUOXRD-SQFHBJTLSA-N. The full InChI is InChI=1S/C26H19F5N4O4S/c27-16-1-4-22-13(5-16)8-23(39-22)40(37,38)35-18-6-14(7-18)24(35)21(36)3-2-17-9-19(20(28)12-32-17)15-10-33-25(34-11-15)26(29,30)31/h1,4-5,8-12,14,18,24H,2-3,6-7H2/t14?,18?,24-/m0/s1.
What are the key properties of 1-[(3S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-2-azabicyclo[2.1.1]hexan-3-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one?
1-[(3S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-2-azabicyclo[2.1.1]hexan-3-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one has a molecular weight of 578.52 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-2-azabicyclo[2.1.1]hexan-3-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one is sourced from PubChem (CID 147168850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).