(5S,6S)-5-[5-[(3-chloropyrido[2,3-d]pyridazin-8-yl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine

C19H15ClF2N6S — CID 130435135

IUPAC(5S,6S)-5-[5-[(3-chloropyrido[2,3-d]pyridazin-8-yl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESNC1=N[C@](CF)(c2cc(Nc3nncc4cc(Cl)cnc34)ccc2F)[C@@H]2CC2S1
InChIInChI=1S/C19H15ClF2N6S/c20-10-3-9-6-25-28-17(16(9)24-7-10)26-11-1-2-14(22)12(4-11)19(8-21)13-5-15(13)29-18(23)27-19/h1-4,6-7,13,15H,5,8H2,(H2,23,27)(H,26,28)/t13-,15?,19-/m1/s1
InChIKeyGDIHCVWSHFZILX-LGRPBYAZSA-N
MW432.89 g/mol
LogP4.18
Rot. Bonds4

About (5S,6S)-5-[5-[(3-chloropyrido[2,3-d]pyridazin-8-yl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine

(5S,6S)-5-[5-[(3-chloropyrido[2,3-d]pyridazin-8-yl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (PubChem CID 130435135) has the molecular formula C19H15ClF2N6S and a molecular weight of 432.89 g/mol. Its IUPAC name is (5S,6S)-5-[5-[(3-chloropyrido[2,3-d]pyridazin-8-yl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.

Molecular Properties

Compound Name(5S,6S)-5-[5-[(3-chloropyrido[2,3-d]pyridazin-8-yl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
PubChem CID130435135
Molecular FormulaC19H15ClF2N6S
Molecular Weight432.89 g/mol
Exact Mass432.07
IUPAC Name(5S,6S)-5-[5-[(3-chloropyrido[2,3-d]pyridazin-8-yl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESNC1=N[C@](CF)(c2cc(Nc3nncc4cc(Cl)cnc34)ccc2F)[C@@H]2CC2S1
InChIInChI=1S/C19H15ClF2N6S/c20-10-3-9-6-25-28-17(16(9)24-7-10)26-11-1-2-14(22)12(4-11)19(8-21)13-5-15(13)29-18(23)27-19/h1-4,6-7,13,15H,5,8H2,(H2,23,27)(H,26,28)/t13-,15?,19-/m1/s1
InChIKeyGDIHCVWSHFZILX-LGRPBYAZSA-N
XLogP4.18
TPSA89.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.89
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5S,6S)-5-[5-[(3-chloropyrido[2,3-d]pyridazin-8-yl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,6S)-5-[5-[(3-chloropyrido[2,3-d]pyridazin-8-yl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The IUPAC name of (5S,6S)-5-[5-[(3-chloropyrido[2,3-d]pyridazin-8-yl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (CID 130435135) is (5S,6S)-5-[5-[(3-chloropyrido[2,3-d]pyridazin-8-yl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.
What is the SMILES notation for (5S,6S)-5-[5-[(3-chloropyrido[2,3-d]pyridazin-8-yl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The canonical SMILES for (5S,6S)-5-[5-[(3-chloropyrido[2,3-d]pyridazin-8-yl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is NC1=N[C@](CF)(c2cc(Nc3nncc4cc(Cl)cnc34)ccc2F)[C@@H]2CC2S1.
What is the InChIKey of (5S,6S)-5-[5-[(3-chloropyrido[2,3-d]pyridazin-8-yl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The InChIKey is GDIHCVWSHFZILX-LGRPBYAZSA-N. The full InChI is InChI=1S/C19H15ClF2N6S/c20-10-3-9-6-25-28-17(16(9)24-7-10)26-11-1-2-14(22)12(4-11)19(8-21)13-5-15(13)29-18(23)27-19/h1-4,6-7,13,15H,5,8H2,(H2,23,27)(H,26,28)/t13-,15?,19-/m1/s1.
What are the key properties of (5S,6S)-5-[5-[(3-chloropyrido[2,3-d]pyridazin-8-yl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
(5S,6S)-5-[5-[(3-chloropyrido[2,3-d]pyridazin-8-yl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine has a molecular weight of 432.89 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-5-[5-[(3-chloropyrido[2,3-d]pyridazin-8-yl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is sourced from PubChem (CID 130435135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).