5-[2-fluoro-5-[(Z)-2-fluoro-2-pyrido[3,4-b]pyrazin-7-ylethenyl]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine

C20H15F2N5S — CID 126557721

IUPAC5-[2-fluoro-5-[(Z)-2-fluoro-2-pyrido[3,4-b]pyrazin-7-ylethenyl]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESNC1=NC(c2cc(/C=C(\F)c3cc4nccnc4cn3)ccc2F)C2CC2S1
InChIInChI=1S/C20H15F2N5S/c21-13-2-1-10(5-11(13)19-12-7-18(12)28-20(23)27-19)6-14(22)15-8-16-17(9-26-15)25-4-3-24-16/h1-6,8-9,12,18-19H,7H2,(H2,23,27)/b14-6-
InChIKeyMNIHYZPLKKXELT-NSIKDUERSA-N
MW395.44 g/mol
LogP4.12
Rot. Bonds3

About 5-[2-fluoro-5-[(Z)-2-fluoro-2-pyrido[3,4-b]pyrazin-7-ylethenyl]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine

5-[2-fluoro-5-[(Z)-2-fluoro-2-pyrido[3,4-b]pyrazin-7-ylethenyl]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (PubChem CID 126557721) has the molecular formula C20H15F2N5S and a molecular weight of 395.44 g/mol. Its IUPAC name is 5-[2-fluoro-5-[(Z)-2-fluoro-2-pyrido[3,4-b]pyrazin-7-ylethenyl]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.

Molecular Properties

Compound Name5-[2-fluoro-5-[(Z)-2-fluoro-2-pyrido[3,4-b]pyrazin-7-ylethenyl]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
PubChem CID126557721
Molecular FormulaC20H15F2N5S
Molecular Weight395.44 g/mol
Exact Mass395.10
IUPAC Name5-[2-fluoro-5-[(Z)-2-fluoro-2-pyrido[3,4-b]pyrazin-7-ylethenyl]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESNC1=NC(c2cc(/C=C(\F)c3cc4nccnc4cn3)ccc2F)C2CC2S1
InChIInChI=1S/C20H15F2N5S/c21-13-2-1-10(5-11(13)19-12-7-18(12)28-20(23)27-19)6-14(22)15-8-16-17(9-26-15)25-4-3-24-16/h1-6,8-9,12,18-19H,7H2,(H2,23,27)/b14-6-
InChIKeyMNIHYZPLKKXELT-NSIKDUERSA-N
XLogP4.12
TPSA77.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[2-fluoro-5-[(Z)-2-fluoro-2-pyrido[3,4-b]pyrazin-7-ylethenyl]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine with MolForge

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Related Compounds

US10246429, Example 247
CID 135285432
US11021493, Example 250
CID 135125674
3-[3-(Trifluoromethyl)phenyl]-1,5-naphthyridin-4-amine
CID 172434001
4-((3-((1S,5S,6S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl)-4,5-difluorophenyl)amino)pyrido[3,2-d]pyrimidine-7-carbonitrile
CID 118865803
(1S,5S,6S)-5-(2,3-difluoro-5-((7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino)phenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 118865912
US20160046618, Example 51
CID 118866190
US20160046618, Example 638
CID 158672056
US20250042857, Example B-1
CID 169683359
US20160046618, Example 87
CID 172991485
3-[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]-5-(1,6-naphthyridin-2-yl)-2H-1,3-thiazol-2-amine
CID 67959374
2-(3,5-Difluorophenyl)-1,5-naphthyridin-3-amine
CID 68330156
(1S,5R,6S)-5-[2,3-difluoro-5-[(7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 118865935

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-5-[(Z)-2-fluoro-2-pyrido[3,4-b]pyrazin-7-ylethenyl]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The IUPAC name of 5-[2-fluoro-5-[(Z)-2-fluoro-2-pyrido[3,4-b]pyrazin-7-ylethenyl]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (CID 126557721) is 5-[2-fluoro-5-[(Z)-2-fluoro-2-pyrido[3,4-b]pyrazin-7-ylethenyl]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.
What is the SMILES notation for 5-[2-fluoro-5-[(Z)-2-fluoro-2-pyrido[3,4-b]pyrazin-7-ylethenyl]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The canonical SMILES for 5-[2-fluoro-5-[(Z)-2-fluoro-2-pyrido[3,4-b]pyrazin-7-ylethenyl]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is NC1=NC(c2cc(/C=C(\F)c3cc4nccnc4cn3)ccc2F)C2CC2S1.
What is the InChIKey of 5-[2-fluoro-5-[(Z)-2-fluoro-2-pyrido[3,4-b]pyrazin-7-ylethenyl]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The InChIKey is MNIHYZPLKKXELT-NSIKDUERSA-N. The full InChI is InChI=1S/C20H15F2N5S/c21-13-2-1-10(5-11(13)19-12-7-18(12)28-20(23)27-19)6-14(22)15-8-16-17(9-26-15)25-4-3-24-16/h1-6,8-9,12,18-19H,7H2,(H2,23,27)/b14-6-.
What are the key properties of 5-[2-fluoro-5-[(Z)-2-fluoro-2-pyrido[3,4-b]pyrazin-7-ylethenyl]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
5-[2-fluoro-5-[(Z)-2-fluoro-2-pyrido[3,4-b]pyrazin-7-ylethenyl]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine has a molecular weight of 395.44 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-5-[(Z)-2-fluoro-2-pyrido[3,4-b]pyrazin-7-ylethenyl]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is sourced from PubChem (CID 126557721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).