6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline;6-[[5-[(3R)-3-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;4,4-difluoro-1-[(3S)-pyrrolidin-3-yl]piperidine

C46H49BrF4N16 — CID 158508928

IUPAC6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline;6-[[5-[(3R)-3-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;4,4-difluoro-1-[(3S)-pyrrolidin-3-yl]piperidine
SMILESBrc1cnc2nnn(Cc3ccc4ncccc4c3)c2n1.FC1(F)CCN([C@@H]2CCN(c3cnc4nnn(Cc5ccc6ncccc6c5)c4n3)C2)CC1.FC1(F)CCN([C@H]2CCNC2)CC1
InChIInChI=1S/C23H24F2N8.C14H9BrN6.C9H16F2N2/c24-23(25)6-10-31(11-7-23)18-5-9-32(15-18)20-13-27-21-22(28-20)33(30-29-21)14-16-3-4-19-17(12-16)2-1-8-26-19;15-12-7-17-13-14(18-12)21(20-19-13)8-9-3-4-11-10(6-9)2-1-5-16-11;10-9(11)2-5-13(6-3-9)8-1-4-12-7-8/h1-4,8,12-13,18H,5-7,9-11,14-15H2;1-7H,8H2;8,12H,1-7H2/t18-;;8-/m1.0/s1
InChIKeyHKURBVXNEHOIQQ-YEJDWSQXSA-N
MW981.91 g/mol
LogP6.79
Rot. Bonds7

About 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline;6-[[5-[(3R)-3-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;4,4-difluoro-1-[(3S)-pyrrolidin-3-yl]piperidine

6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline;6-[[5-[(3R)-3-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;4,4-difluoro-1-[(3S)-pyrrolidin-3-yl]piperidine (PubChem CID 158508928) has the molecular formula C46H49BrF4N16 and a molecular weight of 981.91 g/mol. Its IUPAC name is 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline;6-[[5-[(3R)-3-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;4,4-difluoro-1-[(3S)-pyrrolidin-3-yl]piperidine.

Molecular Properties

Compound Name6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline;6-[[5-[(3R)-3-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;4,4-difluoro-1-[(3S)-pyrrolidin-3-yl]piperidine
PubChem CID158508928
Molecular FormulaC46H49BrF4N16
Molecular Weight981.91 g/mol
Exact Mass980.34
IUPAC Name6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline;6-[[5-[(3R)-3-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;4,4-difluoro-1-[(3S)-pyrrolidin-3-yl]piperidine
SMILESBrc1cnc2nnn(Cc3ccc4ncccc4c3)c2n1.FC1(F)CCN([C@@H]2CCN(c3cnc4nnn(Cc5ccc6ncccc6c5)c4n3)C2)CC1.FC1(F)CCN([C@H]2CCNC2)CC1
InChIInChI=1S/C23H24F2N8.C14H9BrN6.C9H16F2N2/c24-23(25)6-10-31(11-7-23)18-5-9-32(15-18)20-13-27-21-22(28-20)33(30-29-21)14-16-3-4-19-17(12-16)2-1-8-26-19;15-12-7-17-13-14(18-12)21(20-19-13)8-9-3-4-11-10(6-9)2-1-5-16-11;10-9(11)2-5-13(6-3-9)8-1-4-12-7-8/h1-4,8,12-13,18H,5-7,9-11,14-15H2;1-7H,8H2;8,12H,1-7H2/t18-;;8-/m1.0/s1
InChIKeyHKURBVXNEHOIQQ-YEJDWSQXSA-N
XLogP6.79
TPSA160.51 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.91
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Analyze 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline;6-[[5-[(3R)-3-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;4,4-difluoro-1-[(3S)-pyrrolidin-3-yl]piperidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline;6-[[5-[(3R)-3-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;4,4-difluoro-1-[(3S)-pyrrolidin-3-yl]piperidine?
The IUPAC name of 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline;6-[[5-[(3R)-3-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;4,4-difluoro-1-[(3S)-pyrrolidin-3-yl]piperidine (CID 158508928) is 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline;6-[[5-[(3R)-3-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;4,4-difluoro-1-[(3S)-pyrrolidin-3-yl]piperidine.
What is the SMILES notation for 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline;6-[[5-[(3R)-3-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;4,4-difluoro-1-[(3S)-pyrrolidin-3-yl]piperidine?
The canonical SMILES for 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline;6-[[5-[(3R)-3-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;4,4-difluoro-1-[(3S)-pyrrolidin-3-yl]piperidine is Brc1cnc2nnn(Cc3ccc4ncccc4c3)c2n1.FC1(F)CCN([C@@H]2CCN(c3cnc4nnn(Cc5ccc6ncccc6c5)c4n3)C2)CC1.FC1(F)CCN([C@H]2CCNC2)CC1.
What is the InChIKey of 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline;6-[[5-[(3R)-3-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;4,4-difluoro-1-[(3S)-pyrrolidin-3-yl]piperidine?
The InChIKey is HKURBVXNEHOIQQ-YEJDWSQXSA-N. The full InChI is InChI=1S/C23H24F2N8.C14H9BrN6.C9H16F2N2/c24-23(25)6-10-31(11-7-23)18-5-9-32(15-18)20-13-27-21-22(28-20)33(30-29-21)14-16-3-4-19-17(12-16)2-1-8-26-19;15-12-7-17-13-14(18-12)21(20-19-13)8-9-3-4-11-10(6-9)2-1-5-16-11;10-9(11)2-5-13(6-3-9)8-1-4-12-7-8/h1-4,8,12-13,18H,5-7,9-11,14-15H2;1-7H,8H2;8,12H,1-7H2/t18-;;8-/m1.0/s1.
What are the key properties of 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline;6-[[5-[(3R)-3-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;4,4-difluoro-1-[(3S)-pyrrolidin-3-yl]piperidine?
6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline;6-[[5-[(3R)-3-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;4,4-difluoro-1-[(3S)-pyrrolidin-3-yl]piperidine has a molecular weight of 981.91 g/mol, XLogP of 6.79, 7 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline;6-[[5-[(3R)-3-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;4,4-difluoro-1-[(3S)-pyrrolidin-3-yl]piperidine is sourced from PubChem (CID 158508928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).