N-[(3S)-1-[[2-[[5-amino-7-(3-cyano-2-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl]-3-fluorophenyl]methyl]pyrrolidin-3-yl]acetamide

C26H24F2N8O — CID 151716860

IUPACN-[(3S)-1-[[2-[[5-amino-7-(3-cyano-2-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl]-3-fluorophenyl]methyl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1CCN(Cc2cccc(F)c2Cc2nc3cc(-c4cccc(C#N)c4F)nc(N)n3n2)C1
InChIInChI=1S/C26H24F2N8O/c1-15(37)31-18-8-9-35(14-18)13-17-5-3-7-21(27)20(17)10-23-33-24-11-22(32-26(30)36(24)34-23)19-6-2-4-16(12-29)25(19)28/h2-7,11,18H,8-10,13-14H2,1H3,(H2,30,32)(H,31,37)/t18-/m0/s1
InChIKeyRHSWUTCJDPQLBH-SFHVURJKSA-N
MW502.53 g/mol
LogP2.82
Rot. Bonds6

About N-[(3S)-1-[[2-[[5-amino-7-(3-cyano-2-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl]-3-fluorophenyl]methyl]pyrrolidin-3-yl]acetamide

N-[(3S)-1-[[2-[[5-amino-7-(3-cyano-2-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl]-3-fluorophenyl]methyl]pyrrolidin-3-yl]acetamide (PubChem CID 151716860) has the molecular formula C26H24F2N8O and a molecular weight of 502.53 g/mol. Its IUPAC name is N-[(3S)-1-[[2-[[5-amino-7-(3-cyano-2-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl]-3-fluorophenyl]methyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S)-1-[[2-[[5-amino-7-(3-cyano-2-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl]-3-fluorophenyl]methyl]pyrrolidin-3-yl]acetamide
PubChem CID151716860
Molecular FormulaC26H24F2N8O
Molecular Weight502.53 g/mol
Exact Mass502.20
IUPAC NameN-[(3S)-1-[[2-[[5-amino-7-(3-cyano-2-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl]-3-fluorophenyl]methyl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1CCN(Cc2cccc(F)c2Cc2nc3cc(-c4cccc(C#N)c4F)nc(N)n3n2)C1
InChIInChI=1S/C26H24F2N8O/c1-15(37)31-18-8-9-35(14-18)13-17-5-3-7-21(27)20(17)10-23-33-24-11-22(32-26(30)36(24)34-23)19-6-2-4-16(12-29)25(19)28/h2-7,11,18H,8-10,13-14H2,1H3,(H2,30,32)(H,31,37)/t18-/m0/s1
InChIKeyRHSWUTCJDPQLBH-SFHVURJKSA-N
XLogP2.82
TPSA125.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.53
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(3S)-1-[[2-[[5-amino-7-(3-cyano-2-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl]-3-fluorophenyl]methyl]pyrrolidin-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[[2-[[5-amino-7-(3-cyano-2-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl]-3-fluorophenyl]methyl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3S)-1-[[2-[[5-amino-7-(3-cyano-2-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl]-3-fluorophenyl]methyl]pyrrolidin-3-yl]acetamide (CID 151716860) is N-[(3S)-1-[[2-[[5-amino-7-(3-cyano-2-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl]-3-fluorophenyl]methyl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S)-1-[[2-[[5-amino-7-(3-cyano-2-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl]-3-fluorophenyl]methyl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3S)-1-[[2-[[5-amino-7-(3-cyano-2-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl]-3-fluorophenyl]methyl]pyrrolidin-3-yl]acetamide is CC(=O)N[C@H]1CCN(Cc2cccc(F)c2Cc2nc3cc(-c4cccc(C#N)c4F)nc(N)n3n2)C1.
What is the InChIKey of N-[(3S)-1-[[2-[[5-amino-7-(3-cyano-2-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl]-3-fluorophenyl]methyl]pyrrolidin-3-yl]acetamide?
The InChIKey is RHSWUTCJDPQLBH-SFHVURJKSA-N. The full InChI is InChI=1S/C26H24F2N8O/c1-15(37)31-18-8-9-35(14-18)13-17-5-3-7-21(27)20(17)10-23-33-24-11-22(32-26(30)36(24)34-23)19-6-2-4-16(12-29)25(19)28/h2-7,11,18H,8-10,13-14H2,1H3,(H2,30,32)(H,31,37)/t18-/m0/s1.
What are the key properties of N-[(3S)-1-[[2-[[5-amino-7-(3-cyano-2-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl]-3-fluorophenyl]methyl]pyrrolidin-3-yl]acetamide?
N-[(3S)-1-[[2-[[5-amino-7-(3-cyano-2-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl]-3-fluorophenyl]methyl]pyrrolidin-3-yl]acetamide has a molecular weight of 502.53 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[[2-[[5-amino-7-(3-cyano-2-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl]-3-fluorophenyl]methyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 151716860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).