(NE,R)-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-5-yl]methylidene]propane-2-sulfinamide

C14H16F3N3OS — CID 165402960

IUPAC(NE,R)-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-5-yl]methylidene]propane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)/N=C/c1cc2ccn(CC(F)(F)F)c2cn1
InChIInChI=1S/C14H16F3N3OS/c1-13(2,3)22(21)19-7-11-6-10-4-5-20(9-14(15,16)17)12(10)8-18-11/h4-8H,9H2,1-3H3/b19-7+/t22-/m1/s1
InChIKeyZMMYHMRXGMTERE-DBEDULSISA-N
MW331.36 g/mol
LogP3.48
Rot. Bonds3

About (NE,R)-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-5-yl]methylidene]propane-2-sulfinamide

(NE,R)-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-5-yl]methylidene]propane-2-sulfinamide (PubChem CID 165402960) has the molecular formula C14H16F3N3OS and a molecular weight of 331.36 g/mol. Its IUPAC name is (NE,R)-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-5-yl]methylidene]propane-2-sulfinamide.

Molecular Properties

Compound Name(NE,R)-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-5-yl]methylidene]propane-2-sulfinamide
PubChem CID165402960
Molecular FormulaC14H16F3N3OS
Molecular Weight331.36 g/mol
Exact Mass331.10
IUPAC Name(NE,R)-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-5-yl]methylidene]propane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)/N=C/c1cc2ccn(CC(F)(F)F)c2cn1
InChIInChI=1S/C14H16F3N3OS/c1-13(2,3)22(21)19-7-11-6-10-4-5-20(9-14(15,16)17)12(10)8-18-11/h4-8H,9H2,1-3H3/b19-7+/t22-/m1/s1
InChIKeyZMMYHMRXGMTERE-DBEDULSISA-N
XLogP3.48
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(NE)-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-5-yl]methylidene]propane-2-sulfinamide
CID 165402940
[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-5-yl]methanimine
CID 165402962
(NE,R)-N-[[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]methylidene]-2-methylpropane-2-sulfinamide
CID 165403077
(NE,R)-2-methyl-N-[(4-methyl-2-pyridinyl)methylidene]propane-2-sulfinamide
CID 164536455
(R)-2-methyl-N-[[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylidene]propane-2-sulfinamide
CID 66893280
(NE)-2-methyl-N-[[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylidene]propane-2-sulfinamide
CID 87194381
(R)-N-[[5-(2,2-difluoropropoxy)-4-methyl-2-pyridinyl]methylidene]-2-methylpropane-2-sulfinamide
CID 131734096
(R)-N-[(5-chloro-2-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide
CID 138110985
2-methyl-N-[[6-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylidene]propane-2-sulfinamide
CID 67291056
(NE,R)-2-methyl-N-[(3-methyl-[1,2]oxazolo[5,4-c]pyridin-5-yl)methylidene]propane-2-sulfinamide
CID 165403076
2-methyl-N-(quinoxalin-2-ylmethylidene)propane-2-sulfinamide
CID 139413501
(NE,R)-N-[[5-(ethylamino)-4-methanimidoyl-2-pyridinyl]methylidene]-2-methylpropane-2-sulfinamide
CID 171517645

Frequently Asked Questions

What is the IUPAC name of (NE,R)-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-5-yl]methylidene]propane-2-sulfinamide?
The IUPAC name of (NE,R)-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-5-yl]methylidene]propane-2-sulfinamide (CID 165402960) is (NE,R)-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-5-yl]methylidene]propane-2-sulfinamide.
What is the SMILES notation for (NE,R)-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-5-yl]methylidene]propane-2-sulfinamide?
The canonical SMILES for (NE,R)-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-5-yl]methylidene]propane-2-sulfinamide is CC(C)(C)[S@@](=O)/N=C/c1cc2ccn(CC(F)(F)F)c2cn1.
What is the InChIKey of (NE,R)-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-5-yl]methylidene]propane-2-sulfinamide?
The InChIKey is ZMMYHMRXGMTERE-DBEDULSISA-N. The full InChI is InChI=1S/C14H16F3N3OS/c1-13(2,3)22(21)19-7-11-6-10-4-5-20(9-14(15,16)17)12(10)8-18-11/h4-8H,9H2,1-3H3/b19-7+/t22-/m1/s1.
What are the key properties of (NE,R)-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-5-yl]methylidene]propane-2-sulfinamide?
(NE,R)-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-5-yl]methylidene]propane-2-sulfinamide has a molecular weight of 331.36 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,R)-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-5-yl]methylidene]propane-2-sulfinamide is sourced from PubChem (CID 165402960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).