tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-5-[2-(trifluoromethyl)oxiran-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate

C20H27ClF3N3O4S — CID 139332080

IUPACtert-butyl (3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-5-[2-(trifluoromethyl)oxiran-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@](C)(NS(=O)C(C)(C)C)c2cc(C3(C(F)(F)F)CO3)nc(Cl)c21
InChIInChI=1S/C20H27ClF3N3O4S/c1-16(2,3)31-15(28)27-9-18(7,26-32(29)17(4,5)6)11-8-12(25-14(21)13(11)27)19(10-30-19)20(22,23)24/h8,26H,9-10H2,1-7H3/t18-,19?,32?/m1/s1
InChIKeyKDYSATGXLSOIHD-JANNNFCOSA-N
MW497.97 g/mol
LogP4.54
Rot. Bonds3

About tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-5-[2-(trifluoromethyl)oxiran-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate

tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-5-[2-(trifluoromethyl)oxiran-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate (PubChem CID 139332080) has the molecular formula C20H27ClF3N3O4S and a molecular weight of 497.97 g/mol. Its IUPAC name is tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-5-[2-(trifluoromethyl)oxiran-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-5-[2-(trifluoromethyl)oxiran-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate
PubChem CID139332080
Molecular FormulaC20H27ClF3N3O4S
Molecular Weight497.97 g/mol
Exact Mass497.14
IUPAC Nametert-butyl (3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-5-[2-(trifluoromethyl)oxiran-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@](C)(NS(=O)C(C)(C)C)c2cc(C3(C(F)(F)F)CO3)nc(Cl)c21
InChIInChI=1S/C20H27ClF3N3O4S/c1-16(2,3)31-15(28)27-9-18(7,26-32(29)17(4,5)6)11-8-12(25-14(21)13(11)27)19(10-30-19)20(22,23)24/h8,26H,9-10H2,1-7H3/t18-,19?,32?/m1/s1
InChIKeyKDYSATGXLSOIHD-JANNNFCOSA-N
XLogP4.54
TPSA84.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.97
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-5-[2-(trifluoromethyl)oxiran-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-5-[2-(trifluoromethyl)oxiran-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate (CID 139332080) is tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-5-[2-(trifluoromethyl)oxiran-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-5-[2-(trifluoromethyl)oxiran-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-5-[2-(trifluoromethyl)oxiran-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@](C)(NS(=O)C(C)(C)C)c2cc(C3(C(F)(F)F)CO3)nc(Cl)c21.
What is the InChIKey of tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-5-[2-(trifluoromethyl)oxiran-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate?
The InChIKey is KDYSATGXLSOIHD-JANNNFCOSA-N. The full InChI is InChI=1S/C20H27ClF3N3O4S/c1-16(2,3)31-15(28)27-9-18(7,26-32(29)17(4,5)6)11-8-12(25-14(21)13(11)27)19(10-30-19)20(22,23)24/h8,26H,9-10H2,1-7H3/t18-,19?,32?/m1/s1.
What are the key properties of tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-5-[2-(trifluoromethyl)oxiran-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate?
tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-5-[2-(trifluoromethyl)oxiran-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate has a molecular weight of 497.97 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-5-[2-(trifluoromethyl)oxiran-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate is sourced from PubChem (CID 139332080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).