(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]ethenyl]-3-pyridinyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide

C22H21F5N6O2S — CID 126524435

IUPAC(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]ethenyl]-3-pyridinyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
SMILESCN(C)C(=O)[C@]12C[C@H]1[C@@](C)(c1cc(/C=C(\F)c3cnc(OCC(F)(F)F)cn3)cnc1F)N=C(N)S2
InChIInChI=1S/C22H21F5N6O2S/c1-20(15-6-21(15,18(34)33(2)3)36-19(28)32-20)12-4-11(7-31-17(12)24)5-13(23)14-8-30-16(9-29-14)35-10-22(25,26)27/h4-5,7-9,15H,6,10H2,1-3H3,(H2,28,32)/b13-5-/t15-,20+,21-/m0/s1
InChIKeyBPVUVMIIWOKSLJ-CWXICVBYSA-N
MW528.51 g/mol
LogP3.54
Rot. Bonds6

About (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]ethenyl]-3-pyridinyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide

(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]ethenyl]-3-pyridinyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide (PubChem CID 126524435) has the molecular formula C22H21F5N6O2S and a molecular weight of 528.51 g/mol. Its IUPAC name is (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]ethenyl]-3-pyridinyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]ethenyl]-3-pyridinyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
PubChem CID126524435
Molecular FormulaC22H21F5N6O2S
Molecular Weight528.51 g/mol
Exact Mass528.14
IUPAC Name(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]ethenyl]-3-pyridinyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
SMILESCN(C)C(=O)[C@]12C[C@H]1[C@@](C)(c1cc(/C=C(\F)c3cnc(OCC(F)(F)F)cn3)cnc1F)N=C(N)S2
InChIInChI=1S/C22H21F5N6O2S/c1-20(15-6-21(15,18(34)33(2)3)36-19(28)32-20)12-4-11(7-31-17(12)24)5-13(23)14-8-30-16(9-29-14)35-10-22(25,26)27/h4-5,7-9,15H,6,10H2,1-3H3,(H2,28,32)/b13-5-/t15-,20+,21-/m0/s1
InChIKeyBPVUVMIIWOKSLJ-CWXICVBYSA-N
XLogP3.54
TPSA106.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.51
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]ethenyl]-3-pyridinyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide with MolForge

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Related Compounds

(1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[(5-prop-2-ynoxypyrazine-2-carbonyl)amino]phenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 118865901
US10246429, Example 200
CID 126524400
US10246429, Example 292
CID 126557050
US10246429, Example 241
CID 126557058
US10246429, Example 304
CID 126558800
US10246429, Example 297
CID 135285415
US10246429, Example 295
CID 135285417
US10246429, Example 289
CID 135285422
US10246429, Example 303
CID 135285429
US10246429, Example 348
CID 126523875
US10246429, Example 350
CID 126524016
US10246429, Example 183
CID 126524421

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]ethenyl]-3-pyridinyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide?
The IUPAC name of (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]ethenyl]-3-pyridinyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide (CID 126524435) is (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]ethenyl]-3-pyridinyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide.
What is the SMILES notation for (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]ethenyl]-3-pyridinyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide?
The canonical SMILES for (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]ethenyl]-3-pyridinyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide is CN(C)C(=O)[C@]12C[C@H]1[C@@](C)(c1cc(/C=C(\F)c3cnc(OCC(F)(F)F)cn3)cnc1F)N=C(N)S2.
What is the InChIKey of (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]ethenyl]-3-pyridinyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide?
The InChIKey is BPVUVMIIWOKSLJ-CWXICVBYSA-N. The full InChI is InChI=1S/C22H21F5N6O2S/c1-20(15-6-21(15,18(34)33(2)3)36-19(28)32-20)12-4-11(7-31-17(12)24)5-13(23)14-8-30-16(9-29-14)35-10-22(25,26)27/h4-5,7-9,15H,6,10H2,1-3H3,(H2,28,32)/b13-5-/t15-,20+,21-/m0/s1.
What are the key properties of (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]ethenyl]-3-pyridinyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide?
(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]ethenyl]-3-pyridinyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide has a molecular weight of 528.51 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]ethenyl]-3-pyridinyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide is sourced from PubChem (CID 126524435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).