6-[3-[4-(2-aminoethyl)triazol-1-yl]propoxy]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide

C24H26F2N8O3 — CID 171783685

IUPAC6-[3-[4-(2-aminoethyl)triazol-1-yl]propoxy]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCCn3cc(CCN)nn3)cc12
InChIInChI=1S/C24H26F2N8O3/c25-24(26)11-17(12-28)34(15-24)22(35)13-30-23(36)19-5-7-29-21-3-2-18(10-20(19)21)37-9-1-8-33-14-16(4-6-27)31-32-33/h2-3,5,7,10,14,17H,1,4,6,8-9,11,13,15,27H2,(H,30,36)/t17-/m0/s1
InChIKeyXXMHVWFOPJVAHT-KRWDZBQOSA-N
MW512.52 g/mol
LogP1.29
Rot. Bonds10

About 6-[3-[4-(2-aminoethyl)triazol-1-yl]propoxy]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide

6-[3-[4-(2-aminoethyl)triazol-1-yl]propoxy]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide (PubChem CID 171783685) has the molecular formula C24H26F2N8O3 and a molecular weight of 512.52 g/mol. Its IUPAC name is 6-[3-[4-(2-aminoethyl)triazol-1-yl]propoxy]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name6-[3-[4-(2-aminoethyl)triazol-1-yl]propoxy]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
PubChem CID171783685
Molecular FormulaC24H26F2N8O3
Molecular Weight512.52 g/mol
Exact Mass512.21
IUPAC Name6-[3-[4-(2-aminoethyl)triazol-1-yl]propoxy]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCCn3cc(CCN)nn3)cc12
InChIInChI=1S/C24H26F2N8O3/c25-24(26)11-17(12-28)34(15-24)22(35)13-30-23(36)19-5-7-29-21-3-2-18(10-20(19)21)37-9-1-8-33-14-16(4-6-27)31-32-33/h2-3,5,7,10,14,17H,1,4,6,8-9,11,13,15,27H2,(H,30,36)/t17-/m0/s1
InChIKeyXXMHVWFOPJVAHT-KRWDZBQOSA-N
XLogP1.29
TPSA152.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.52
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(2-aminoethyl)triazol-1-yl]propoxy]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
The IUPAC name of 6-[3-[4-(2-aminoethyl)triazol-1-yl]propoxy]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide (CID 171783685) is 6-[3-[4-(2-aminoethyl)triazol-1-yl]propoxy]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide.
What is the SMILES notation for 6-[3-[4-(2-aminoethyl)triazol-1-yl]propoxy]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
The canonical SMILES for 6-[3-[4-(2-aminoethyl)triazol-1-yl]propoxy]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide is N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCCn3cc(CCN)nn3)cc12.
What is the InChIKey of 6-[3-[4-(2-aminoethyl)triazol-1-yl]propoxy]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
The InChIKey is XXMHVWFOPJVAHT-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H26F2N8O3/c25-24(26)11-17(12-28)34(15-24)22(35)13-30-23(36)19-5-7-29-21-3-2-18(10-20(19)21)37-9-1-8-33-14-16(4-6-27)31-32-33/h2-3,5,7,10,14,17H,1,4,6,8-9,11,13,15,27H2,(H,30,36)/t17-/m0/s1.
What are the key properties of 6-[3-[4-(2-aminoethyl)triazol-1-yl]propoxy]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
6-[3-[4-(2-aminoethyl)triazol-1-yl]propoxy]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide has a molecular weight of 512.52 g/mol, XLogP of 1.29, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-(2-aminoethyl)triazol-1-yl]propoxy]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide is sourced from PubChem (CID 171783685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).