(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-1-ynylpyrazin-2-yl)ethenyl]phenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide

C23H21F2N5OS — CID 126558771

IUPAC(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-1-ynylpyrazin-2-yl)ethenyl]phenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
SMILESCC#Cc1cnc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)S[C@@]4(C(=O)NC)C[C@H]43)c2)cn1
InChIInChI=1S/C23H21F2N5OS/c1-4-5-14-11-29-18(12-28-14)17(25)9-13-6-7-16(24)15(8-13)22(2)19-10-23(19,20(31)27-3)32-21(26)30-22/h6-9,11-12,19H,10H2,1-3H3,(H2,26,30)(H,27,31)/b17-9-/t19-,22+,23-/m0/s1
InChIKeyCMYDYGSOMVRCJR-OZNMDXOXSA-N
MW453.52 g/mol
LogP3.24
Rot. Bonds4

About (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-1-ynylpyrazin-2-yl)ethenyl]phenyl]-N,5-dimethyl-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-prop-1-ynylpyrazin-2-yl)ethenyl]phenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide (PubChem CID 126558771) has the molecular formula C23H21F2N5OS and a molecular weight of 453.52 g/mol. Its IUPAC name is (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-1-ynylpyrazin-2-yl)ethenyl]phenyl]-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-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-1-ynylpyrazin-2-yl)ethenyl]phenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
PubChem CID126558771
Molecular FormulaC23H21F2N5OS
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC Name(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-1-ynylpyrazin-2-yl)ethenyl]phenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
SMILESCC#Cc1cnc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)S[C@@]4(C(=O)NC)C[C@H]43)c2)cn1
InChIInChI=1S/C23H21F2N5OS/c1-4-5-14-11-29-18(12-28-14)17(25)9-13-6-7-16(24)15(8-13)22(2)19-10-23(19,20(31)27-3)32-21(26)30-22/h6-9,11-12,19H,10H2,1-3H3,(H2,26,30)(H,27,31)/b17-9-/t19-,22+,23-/m0/s1
InChIKeyCMYDYGSOMVRCJR-OZNMDXOXSA-N
XLogP3.24
TPSA93.26 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 ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-1-ynylpyrazin-2-yl)ethenyl]phenyl]-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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US10246429, Example 222
CID 126556763
US10246429, Example 106
CID 126557036
US10246429, Example 238
CID 126558779
US10246429, Example 202
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US10246429, Example 145
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US10246429, Example 203
CID 126524190
US10246429, Example 201
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US10246429, Example 139
CID 126524317

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-1-ynylpyrazin-2-yl)ethenyl]phenyl]-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-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-1-ynylpyrazin-2-yl)ethenyl]phenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide (CID 126558771) is (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-1-ynylpyrazin-2-yl)ethenyl]phenyl]-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-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-1-ynylpyrazin-2-yl)ethenyl]phenyl]-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-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-1-ynylpyrazin-2-yl)ethenyl]phenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide is CC#Cc1cnc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)S[C@@]4(C(=O)NC)C[C@H]43)c2)cn1.
What is the InChIKey of (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-1-ynylpyrazin-2-yl)ethenyl]phenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide?
The InChIKey is CMYDYGSOMVRCJR-OZNMDXOXSA-N. The full InChI is InChI=1S/C23H21F2N5OS/c1-4-5-14-11-29-18(12-28-14)17(25)9-13-6-7-16(24)15(8-13)22(2)19-10-23(19,20(31)27-3)32-21(26)30-22/h6-9,11-12,19H,10H2,1-3H3,(H2,26,30)(H,27,31)/b17-9-/t19-,22+,23-/m0/s1.
What are the key properties of (1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-1-ynylpyrazin-2-yl)ethenyl]phenyl]-N,5-dimethyl-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-prop-1-ynylpyrazin-2-yl)ethenyl]phenyl]-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 3.24, 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-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-1-ynylpyrazin-2-yl)ethenyl]phenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide is sourced from PubChem (CID 126558771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).