(3S)-1-[6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine

C25H25FN8S — CID 71504449

IUPAC(3S)-1-[6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine
SMILESCN(C)[C@H]1CCN(c2cnc3ccc(Sc4nnc5c(F)cc(-c6cnn(C)c6)cn45)cc3c2)C1
InChIInChI=1S/C25H25FN8S/c1-31(2)19-6-7-33(15-19)20-8-16-9-21(4-5-23(16)27-12-20)35-25-30-29-24-22(26)10-17(14-34(24)25)18-11-28-32(3)13-18/h4-5,8-14,19H,6-7,15H2,1-3H3/t19-/m0/s1
InChIKeyINPAZULREKEJFI-IBGZPJMESA-N
MW488.60 g/mol
LogP4.11
Rot. Bonds5

About (3S)-1-[6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine

(3S)-1-[6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine (PubChem CID 71504449) has the molecular formula C25H25FN8S and a molecular weight of 488.60 g/mol. Its IUPAC name is (3S)-1-[6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine
PubChem CID71504449
Molecular FormulaC25H25FN8S
Molecular Weight488.60 g/mol
Exact Mass488.19
IUPAC Name(3S)-1-[6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine
SMILESCN(C)[C@H]1CCN(c2cnc3ccc(Sc4nnc5c(F)cc(-c6cnn(C)c6)cn45)cc3c2)C1
InChIInChI=1S/C25H25FN8S/c1-31(2)19-6-7-33(15-19)20-8-16-9-21(4-5-23(16)27-12-20)35-25-30-29-24-22(26)10-17(14-34(24)25)18-11-28-32(3)13-18/h4-5,8-14,19H,6-7,15H2,1-3H3/t19-/m0/s1
InChIKeyINPAZULREKEJFI-IBGZPJMESA-N
XLogP4.11
TPSA67.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.60
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (3S)-1-[6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine?
The IUPAC name of (3S)-1-[6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine (CID 71504449) is (3S)-1-[6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-[6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine?
The canonical SMILES for (3S)-1-[6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine is CN(C)[C@H]1CCN(c2cnc3ccc(Sc4nnc5c(F)cc(-c6cnn(C)c6)cn45)cc3c2)C1.
What is the InChIKey of (3S)-1-[6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine?
The InChIKey is INPAZULREKEJFI-IBGZPJMESA-N. The full InChI is InChI=1S/C25H25FN8S/c1-31(2)19-6-7-33(15-19)20-8-16-9-21(4-5-23(16)27-12-20)35-25-30-29-24-22(26)10-17(14-34(24)25)18-11-28-32(3)13-18/h4-5,8-14,19H,6-7,15H2,1-3H3/t19-/m0/s1.
What are the key properties of (3S)-1-[6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine?
(3S)-1-[6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine has a molecular weight of 488.60 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 71504449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).