(1,1-dihydroxy-1,4-thiazinan-4-yl)-[1-methyl-4-[3-(trifluoromethoxy)anilino]pyrrolo[3,2-c]pyridin-7-yl]methanone

C20H21F3N4O4S — CID 68867378

IUPAC(1,1-dihydroxy-1,4-thiazinan-4-yl)-[1-methyl-4-[3-(trifluoromethoxy)anilino]pyrrolo[3,2-c]pyridin-7-yl]methanone
SMILESCn1ccc2c(Nc3cccc(OC(F)(F)F)c3)ncc(C(=O)N3CCS(O)(O)CC3)c21
InChIInChI=1S/C20H21F3N4O4S/c1-26-6-5-15-17(26)16(19(28)27-7-9-32(29,30)10-8-27)12-24-18(15)25-13-3-2-4-14(11-13)31-20(21,22)23/h2-6,11-12,29-30H,7-10H2,1H3,(H,24,25)
InChIKeyUNNXOLYRCNCPHT-UHFFFAOYSA-N
MW470.47 g/mol
LogP4.42
Rot. Bonds4

About (1,1-dihydroxy-1,4-thiazinan-4-yl)-[1-methyl-4-[3-(trifluoromethoxy)anilino]pyrrolo[3,2-c]pyridin-7-yl]methanone

(1,1-dihydroxy-1,4-thiazinan-4-yl)-[1-methyl-4-[3-(trifluoromethoxy)anilino]pyrrolo[3,2-c]pyridin-7-yl]methanone (PubChem CID 68867378) has the molecular formula C20H21F3N4O4S and a molecular weight of 470.47 g/mol. Its IUPAC name is (1,1-dihydroxy-1,4-thiazinan-4-yl)-[1-methyl-4-[3-(trifluoromethoxy)anilino]pyrrolo[3,2-c]pyridin-7-yl]methanone.

Molecular Properties

Compound Name(1,1-dihydroxy-1,4-thiazinan-4-yl)-[1-methyl-4-[3-(trifluoromethoxy)anilino]pyrrolo[3,2-c]pyridin-7-yl]methanone
PubChem CID68867378
Molecular FormulaC20H21F3N4O4S
Molecular Weight470.47 g/mol
Exact Mass470.12
IUPAC Name(1,1-dihydroxy-1,4-thiazinan-4-yl)-[1-methyl-4-[3-(trifluoromethoxy)anilino]pyrrolo[3,2-c]pyridin-7-yl]methanone
SMILESCn1ccc2c(Nc3cccc(OC(F)(F)F)c3)ncc(C(=O)N3CCS(O)(O)CC3)c21
InChIInChI=1S/C20H21F3N4O4S/c1-26-6-5-15-17(26)16(19(28)27-7-9-32(29,30)10-8-27)12-24-18(15)25-13-3-2-4-14(11-13)31-20(21,22)23/h2-6,11-12,29-30H,7-10H2,1H3,(H,24,25)
InChIKeyUNNXOLYRCNCPHT-UHFFFAOYSA-N
XLogP4.42
TPSA99.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.47
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1,1-dihydroxy-1,4-thiazinan-4-yl)-[1-methyl-4-[3-(trifluoromethoxy)anilino]pyrrolo[3,2-c]pyridin-7-yl]methanone?
The IUPAC name of (1,1-dihydroxy-1,4-thiazinan-4-yl)-[1-methyl-4-[3-(trifluoromethoxy)anilino]pyrrolo[3,2-c]pyridin-7-yl]methanone (CID 68867378) is (1,1-dihydroxy-1,4-thiazinan-4-yl)-[1-methyl-4-[3-(trifluoromethoxy)anilino]pyrrolo[3,2-c]pyridin-7-yl]methanone.
What is the SMILES notation for (1,1-dihydroxy-1,4-thiazinan-4-yl)-[1-methyl-4-[3-(trifluoromethoxy)anilino]pyrrolo[3,2-c]pyridin-7-yl]methanone?
The canonical SMILES for (1,1-dihydroxy-1,4-thiazinan-4-yl)-[1-methyl-4-[3-(trifluoromethoxy)anilino]pyrrolo[3,2-c]pyridin-7-yl]methanone is Cn1ccc2c(Nc3cccc(OC(F)(F)F)c3)ncc(C(=O)N3CCS(O)(O)CC3)c21.
What is the InChIKey of (1,1-dihydroxy-1,4-thiazinan-4-yl)-[1-methyl-4-[3-(trifluoromethoxy)anilino]pyrrolo[3,2-c]pyridin-7-yl]methanone?
The InChIKey is UNNXOLYRCNCPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O4S/c1-26-6-5-15-17(26)16(19(28)27-7-9-32(29,30)10-8-27)12-24-18(15)25-13-3-2-4-14(11-13)31-20(21,22)23/h2-6,11-12,29-30H,7-10H2,1H3,(H,24,25).
What are the key properties of (1,1-dihydroxy-1,4-thiazinan-4-yl)-[1-methyl-4-[3-(trifluoromethoxy)anilino]pyrrolo[3,2-c]pyridin-7-yl]methanone?
(1,1-dihydroxy-1,4-thiazinan-4-yl)-[1-methyl-4-[3-(trifluoromethoxy)anilino]pyrrolo[3,2-c]pyridin-7-yl]methanone has a molecular weight of 470.47 g/mol, XLogP of 4.42, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dihydroxy-1,4-thiazinan-4-yl)-[1-methyl-4-[3-(trifluoromethoxy)anilino]pyrrolo[3,2-c]pyridin-7-yl]methanone is sourced from PubChem (CID 68867378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).