N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-6-propyl-1H-indole-3-sulfinamide

C18H20F2N4O2S — CID 164908277

IUPACN-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-6-propyl-1H-indole-3-sulfinamide
SMILESCCCc1ccc2c(S(=O)Nc3ncc(CC(F)F)c(OC)n3)c[nH]c2c1
InChIInChI=1S/C18H20F2N4O2S/c1-3-4-11-5-6-13-14(7-11)21-10-15(13)27(25)24-18-22-9-12(8-16(19)20)17(23-18)26-2/h5-7,9-10,16,21H,3-4,8H2,1-2H3,(H,22,23,24)
InChIKeySBUGVSBRELNKAB-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.86
Rot. Bonds8

About N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-6-propyl-1H-indole-3-sulfinamide

N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-6-propyl-1H-indole-3-sulfinamide (PubChem CID 164908277) has the molecular formula C18H20F2N4O2S and a molecular weight of 394.45 g/mol. Its IUPAC name is N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-6-propyl-1H-indole-3-sulfinamide.

Molecular Properties

Compound NameN-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-6-propyl-1H-indole-3-sulfinamide
PubChem CID164908277
Molecular FormulaC18H20F2N4O2S
Molecular Weight394.45 g/mol
Exact Mass394.13
IUPAC NameN-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-6-propyl-1H-indole-3-sulfinamide
SMILESCCCc1ccc2c(S(=O)Nc3ncc(CC(F)F)c(OC)n3)c[nH]c2c1
InChIInChI=1S/C18H20F2N4O2S/c1-3-4-11-5-6-13-14(7-11)21-10-15(13)27(25)24-18-22-9-12(8-16(19)20)17(23-18)26-2/h5-7,9-10,16,21H,3-4,8H2,1-2H3,(H,22,23,24)
InChIKeySBUGVSBRELNKAB-UHFFFAOYSA-N
XLogP3.86
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-6-propyl-1H-indole-3-sulfinamide?
The IUPAC name of N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-6-propyl-1H-indole-3-sulfinamide (CID 164908277) is N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-6-propyl-1H-indole-3-sulfinamide.
What is the SMILES notation for N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-6-propyl-1H-indole-3-sulfinamide?
The canonical SMILES for N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-6-propyl-1H-indole-3-sulfinamide is CCCc1ccc2c(S(=O)Nc3ncc(CC(F)F)c(OC)n3)c[nH]c2c1.
What is the InChIKey of N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-6-propyl-1H-indole-3-sulfinamide?
The InChIKey is SBUGVSBRELNKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N4O2S/c1-3-4-11-5-6-13-14(7-11)21-10-15(13)27(25)24-18-22-9-12(8-16(19)20)17(23-18)26-2/h5-7,9-10,16,21H,3-4,8H2,1-2H3,(H,22,23,24).
What are the key properties of N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-6-propyl-1H-indole-3-sulfinamide?
N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-6-propyl-1H-indole-3-sulfinamide has a molecular weight of 394.45 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-6-propyl-1H-indole-3-sulfinamide is sourced from PubChem (CID 164908277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).