(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyano-3-methyl-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide

C23H21F2N5OS — CID 126555352

IUPAC(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyano-3-methyl-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
SMILESCNC(=O)[C@]12C[C@H]1[C@@](C)(c1cc(/C=C(\F)c3ncc(C#N)cc3C)ccc1F)N=C(N)S2
InChIInChI=1S/C23H21F2N5OS/c1-12-6-14(10-26)11-29-19(12)17(25)8-13-4-5-16(24)15(7-13)22(2)18-9-23(18,20(31)28-3)32-21(27)30-22/h4-8,11,18H,9H2,1-3H3,(H2,27,30)(H,28,31)/b17-8-/t18-,22+,23-/m0/s1
InChIKeyPXGVBAVSVKPASH-YWICPGKJSA-N
MW453.52 g/mol
LogP3.65
Rot. Bonds4

About (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyano-3-methyl-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide

(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyano-3-methyl-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide (PubChem CID 126555352) has the molecular formula C23H21F2N5OS and a molecular weight of 453.52 g/mol. Its IUPAC name is (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyano-3-methyl-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyano-3-methyl-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
PubChem CID126555352
Molecular FormulaC23H21F2N5OS
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC Name(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyano-3-methyl-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
SMILESCNC(=O)[C@]12C[C@H]1[C@@](C)(c1cc(/C=C(\F)c3ncc(C#N)cc3C)ccc1F)N=C(N)S2
InChIInChI=1S/C23H21F2N5OS/c1-12-6-14(10-26)11-29-19(12)17(25)8-13-4-5-16(24)15(7-13)22(2)18-9-23(18,20(31)28-3)32-21(27)30-22/h4-8,11,18H,9H2,1-3H3,(H2,27,30)(H,28,31)/b17-8-/t18-,22+,23-/m0/s1
InChIKeyPXGVBAVSVKPASH-YWICPGKJSA-N
XLogP3.65
TPSA104.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyano-3-methyl-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide with MolForge

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Related Compounds

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CID 126556763
CID 126556763
CID 126557036
CID 126557036
CID 126558779
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CID 126524044
CID 126524044
CID 126524133
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CID 126524190
CID 126524190
CID 126524296
CID 126524296
CID 126524317
CID 126524317

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyano-3-methyl-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide?
The IUPAC name of (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyano-3-methyl-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide (CID 126555352) is (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyano-3-methyl-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide.
What is the SMILES notation for (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyano-3-methyl-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide?
The canonical SMILES for (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyano-3-methyl-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide is CNC(=O)[C@]12C[C@H]1[C@@](C)(c1cc(/C=C(\F)c3ncc(C#N)cc3C)ccc1F)N=C(N)S2.
What is the InChIKey of (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyano-3-methyl-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide?
The InChIKey is PXGVBAVSVKPASH-YWICPGKJSA-N. The full InChI is InChI=1S/C23H21F2N5OS/c1-12-6-14(10-26)11-29-19(12)17(25)8-13-4-5-16(24)15(7-13)22(2)18-9-23(18,20(31)28-3)32-21(27)30-22/h4-8,11,18H,9H2,1-3H3,(H2,27,30)(H,28,31)/b17-8-/t18-,22+,23-/m0/s1.
What are the key properties of (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyano-3-methyl-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide?
(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyano-3-methyl-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide has a molecular weight of 453.52 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyano-3-methyl-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide is sourced from PubChem (CID 126555352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).