2-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinoline

C25H25F2N5 — CID 11676399

IUPAC2-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinoline
SMILESCc1c(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)nnn1-c1ccc(F)cc1F
InChIInChI=1S/C25H25F2N5/c1-16-4-3-12-31(16)13-11-18-5-8-22-19(14-18)6-9-23(28-22)25-17(2)32(30-29-25)24-10-7-20(26)15-21(24)27/h5-10,14-16H,3-4,11-13H2,1-2H3/t16-/m1/s1
InChIKeyUBKCIYMLUUFSDB-MRXNPFEDSA-N
MW433.51 g/mol
LogP5.10
Rot. Bonds5

About 2-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinoline

2-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinoline (PubChem CID 11676399) has the molecular formula C25H25F2N5 and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinoline.

Molecular Properties

Compound Name2-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinoline
PubChem CID11676399
Molecular FormulaC25H25F2N5
Molecular Weight433.51 g/mol
Exact Mass433.21
IUPAC Name2-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinoline
SMILESCc1c(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)nnn1-c1ccc(F)cc1F
InChIInChI=1S/C25H25F2N5/c1-16-4-3-12-31(16)13-11-18-5-8-22-19(14-18)6-9-23(28-22)25-17(2)32(30-29-25)24-10-7-20(26)15-21(24)27/h5-10,14-16H,3-4,11-13H2,1-2H3/t16-/m1/s1
InChIKeyUBKCIYMLUUFSDB-MRXNPFEDSA-N
XLogP5.10
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinoline?
The IUPAC name of 2-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinoline (CID 11676399) is 2-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinoline.
What is the SMILES notation for 2-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinoline?
The canonical SMILES for 2-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinoline is Cc1c(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)nnn1-c1ccc(F)cc1F.
What is the InChIKey of 2-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinoline?
The InChIKey is UBKCIYMLUUFSDB-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H25F2N5/c1-16-4-3-12-31(16)13-11-18-5-8-22-19(14-18)6-9-23(28-22)25-17(2)32(30-29-25)24-10-7-20(26)15-21(24)27/h5-10,14-16H,3-4,11-13H2,1-2H3/t16-/m1/s1.
What are the key properties of 2-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinoline?
2-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinoline has a molecular weight of 433.51 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinoline is sourced from PubChem (CID 11676399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).