8-[2-(difluoromethyl)-3-pyridinyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methylsulfonylimidazo[1,5-c]pyrimidin-5-amine

C22H18F3N5O3S — CID 139346208

IUPAC8-[2-(difluoromethyl)-3-pyridinyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methylsulfonylimidazo[1,5-c]pyrimidin-5-amine
SMILESCS(=O)(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3cccnc3C(F)F)c12
InChIInChI=1S/C22H18F3N5O3S/c1-34(31,32)21-19-15(13-3-2-7-26-18(13)20(24)25)10-28-22(30(19)11-29-21)27-9-14-12-6-8-33-17(12)5-4-16(14)23/h2-5,7,10-11,20H,6,8-9H2,1H3,(H,27,28)
InChIKeyXAYWQJNGHASKNL-UHFFFAOYSA-N
MW489.48 g/mol
LogP3.82
Rot. Bonds6

About 8-[2-(difluoromethyl)-3-pyridinyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methylsulfonylimidazo[1,5-c]pyrimidin-5-amine

8-[2-(difluoromethyl)-3-pyridinyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methylsulfonylimidazo[1,5-c]pyrimidin-5-amine (PubChem CID 139346208) has the molecular formula C22H18F3N5O3S and a molecular weight of 489.48 g/mol. Its IUPAC name is 8-[2-(difluoromethyl)-3-pyridinyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methylsulfonylimidazo[1,5-c]pyrimidin-5-amine.

Molecular Properties

Compound Name8-[2-(difluoromethyl)-3-pyridinyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methylsulfonylimidazo[1,5-c]pyrimidin-5-amine
PubChem CID139346208
Molecular FormulaC22H18F3N5O3S
Molecular Weight489.48 g/mol
Exact Mass489.11
IUPAC Name8-[2-(difluoromethyl)-3-pyridinyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methylsulfonylimidazo[1,5-c]pyrimidin-5-amine
SMILESCS(=O)(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3cccnc3C(F)F)c12
InChIInChI=1S/C22H18F3N5O3S/c1-34(31,32)21-19-15(13-3-2-7-26-18(13)20(24)25)10-28-22(30(19)11-29-21)27-9-14-12-6-8-33-17(12)5-4-16(14)23/h2-5,7,10-11,20H,6,8-9H2,1H3,(H,27,28)
InChIKeyXAYWQJNGHASKNL-UHFFFAOYSA-N
XLogP3.82
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(difluoromethyl)-3-pyridinyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methylsulfonylimidazo[1,5-c]pyrimidin-5-amine?
The IUPAC name of 8-[2-(difluoromethyl)-3-pyridinyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methylsulfonylimidazo[1,5-c]pyrimidin-5-amine (CID 139346208) is 8-[2-(difluoromethyl)-3-pyridinyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methylsulfonylimidazo[1,5-c]pyrimidin-5-amine.
What is the SMILES notation for 8-[2-(difluoromethyl)-3-pyridinyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methylsulfonylimidazo[1,5-c]pyrimidin-5-amine?
The canonical SMILES for 8-[2-(difluoromethyl)-3-pyridinyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methylsulfonylimidazo[1,5-c]pyrimidin-5-amine is CS(=O)(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3cccnc3C(F)F)c12.
What is the InChIKey of 8-[2-(difluoromethyl)-3-pyridinyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methylsulfonylimidazo[1,5-c]pyrimidin-5-amine?
The InChIKey is XAYWQJNGHASKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O3S/c1-34(31,32)21-19-15(13-3-2-7-26-18(13)20(24)25)10-28-22(30(19)11-29-21)27-9-14-12-6-8-33-17(12)5-4-16(14)23/h2-5,7,10-11,20H,6,8-9H2,1H3,(H,27,28).
What are the key properties of 8-[2-(difluoromethyl)-3-pyridinyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methylsulfonylimidazo[1,5-c]pyrimidin-5-amine?
8-[2-(difluoromethyl)-3-pyridinyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methylsulfonylimidazo[1,5-c]pyrimidin-5-amine has a molecular weight of 489.48 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(difluoromethyl)-3-pyridinyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methylsulfonylimidazo[1,5-c]pyrimidin-5-amine is sourced from PubChem (CID 139346208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).