(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-ethynylpyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide

C23H21F2N5OS — CID 126557541

IUPAC(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-ethynylpyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
SMILESC#Cc1cnc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)S[C@@]4(C(=O)N(C)C)C[C@H]43)c2)cn1
InChIInChI=1S/C23H21F2N5OS/c1-5-14-11-28-18(12-27-14)17(25)9-13-6-7-16(24)15(8-13)22(2)19-10-23(19,20(31)30(3)4)32-21(26)29-22/h1,6-9,11-12,19H,10H2,2-4H3,(H2,26,29)/b17-9-/t19-,22+,23-/m0/s1
InChIKeyDEPPEMUWPWWMIN-OZNMDXOXSA-N
MW453.52 g/mol
LogP3.19
Rot. Bonds4

About (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-ethynylpyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide

(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-ethynylpyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide (PubChem CID 126557541) 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-ethynylpyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-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-[5-[(Z)-2-(5-ethynylpyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
PubChem CID126557541
Molecular FormulaC23H21F2N5OS
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC Name(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-ethynylpyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
SMILESC#Cc1cnc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)S[C@@]4(C(=O)N(C)C)C[C@H]43)c2)cn1
InChIInChI=1S/C23H21F2N5OS/c1-5-14-11-28-18(12-27-14)17(25)9-13-6-7-16(24)15(8-13)22(2)19-10-23(19,20(31)30(3)4)32-21(26)29-22/h1,6-9,11-12,19H,10H2,2-4H3,(H2,26,29)/b17-9-/t19-,22+,23-/m0/s1
InChIKeyDEPPEMUWPWWMIN-OZNMDXOXSA-N
XLogP3.19
TPSA84.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-ethynylpyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-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 126524400
US10246429, Example 222
CID 126556763
US10246429, Example 106
CID 126557036
US10246429, Example 238
CID 126558779
US10246429, Example 202
CID 126524044
US10246429, Example 145
CID 126524133
US10246429, Example 203
CID 126524190
US10246429, Example 201
CID 126524296
US10246429, Example 139
CID 126524317

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-ethynylpyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-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-[5-[(Z)-2-(5-ethynylpyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide (CID 126557541) is (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-ethynylpyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-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-[5-[(Z)-2-(5-ethynylpyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-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-[5-[(Z)-2-(5-ethynylpyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide is C#Cc1cnc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)S[C@@]4(C(=O)N(C)C)C[C@H]43)c2)cn1.
What is the InChIKey of (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-ethynylpyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide?
The InChIKey is DEPPEMUWPWWMIN-OZNMDXOXSA-N. The full InChI is InChI=1S/C23H21F2N5OS/c1-5-14-11-28-18(12-27-14)17(25)9-13-6-7-16(24)15(8-13)22(2)19-10-23(19,20(31)30(3)4)32-21(26)29-22/h1,6-9,11-12,19H,10H2,2-4H3,(H2,26,29)/b17-9-/t19-,22+,23-/m0/s1.
What are the key properties of (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-ethynylpyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide?
(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-ethynylpyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide has a molecular weight of 453.52 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 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-ethynylpyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide is sourced from PubChem (CID 126557541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).