7-ethoxy-6-fluoro-2-[6-[(1R)-2,2,2-trifluoro-1-pyrrolidin-1-ylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline

C23H21F4N5O — CID 71004794

IUPAC7-ethoxy-6-fluoro-2-[6-[(1R)-2,2,2-trifluoro-1-pyrrolidin-1-ylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline
SMILESCCOc1cc2nc(-c3nnc4ccc([C@@H](N5CCCC5)C(F)(F)F)cn34)ccc2cc1F
InChIInChI=1S/C23H21F4N5O/c1-2-33-19-12-18-14(11-16(19)24)5-7-17(28-18)22-30-29-20-8-6-15(13-32(20)22)21(23(25,26)27)31-9-3-4-10-31/h5-8,11-13,21H,2-4,9-10H2,1H3/t21-/m1/s1
InChIKeyRUPJDLOPFRKZFY-OAQYLSRUSA-N
MW459.45 g/mol
LogP5.18
Rot. Bonds5

About 7-ethoxy-6-fluoro-2-[6-[(1R)-2,2,2-trifluoro-1-pyrrolidin-1-ylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline

7-ethoxy-6-fluoro-2-[6-[(1R)-2,2,2-trifluoro-1-pyrrolidin-1-ylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline (PubChem CID 71004794) has the molecular formula C23H21F4N5O and a molecular weight of 459.45 g/mol. Its IUPAC name is 7-ethoxy-6-fluoro-2-[6-[(1R)-2,2,2-trifluoro-1-pyrrolidin-1-ylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline.

Molecular Properties

Compound Name7-ethoxy-6-fluoro-2-[6-[(1R)-2,2,2-trifluoro-1-pyrrolidin-1-ylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline
PubChem CID71004794
Molecular FormulaC23H21F4N5O
Molecular Weight459.45 g/mol
Exact Mass459.17
IUPAC Name7-ethoxy-6-fluoro-2-[6-[(1R)-2,2,2-trifluoro-1-pyrrolidin-1-ylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline
SMILESCCOc1cc2nc(-c3nnc4ccc([C@@H](N5CCCC5)C(F)(F)F)cn34)ccc2cc1F
InChIInChI=1S/C23H21F4N5O/c1-2-33-19-12-18-14(11-16(19)24)5-7-17(28-18)22-30-29-20-8-6-15(13-32(20)22)21(23(25,26)27)31-9-3-4-10-31/h5-8,11-13,21H,2-4,9-10H2,1H3/t21-/m1/s1
InChIKeyRUPJDLOPFRKZFY-OAQYLSRUSA-N
XLogP5.18
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.45
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-6-fluoro-2-[6-[(1R)-2,2,2-trifluoro-1-pyrrolidin-1-ylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline?
The IUPAC name of 7-ethoxy-6-fluoro-2-[6-[(1R)-2,2,2-trifluoro-1-pyrrolidin-1-ylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline (CID 71004794) is 7-ethoxy-6-fluoro-2-[6-[(1R)-2,2,2-trifluoro-1-pyrrolidin-1-ylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline.
What is the SMILES notation for 7-ethoxy-6-fluoro-2-[6-[(1R)-2,2,2-trifluoro-1-pyrrolidin-1-ylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline?
The canonical SMILES for 7-ethoxy-6-fluoro-2-[6-[(1R)-2,2,2-trifluoro-1-pyrrolidin-1-ylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline is CCOc1cc2nc(-c3nnc4ccc([C@@H](N5CCCC5)C(F)(F)F)cn34)ccc2cc1F.
What is the InChIKey of 7-ethoxy-6-fluoro-2-[6-[(1R)-2,2,2-trifluoro-1-pyrrolidin-1-ylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline?
The InChIKey is RUPJDLOPFRKZFY-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H21F4N5O/c1-2-33-19-12-18-14(11-16(19)24)5-7-17(28-18)22-30-29-20-8-6-15(13-32(20)22)21(23(25,26)27)31-9-3-4-10-31/h5-8,11-13,21H,2-4,9-10H2,1H3/t21-/m1/s1.
What are the key properties of 7-ethoxy-6-fluoro-2-[6-[(1R)-2,2,2-trifluoro-1-pyrrolidin-1-ylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline?
7-ethoxy-6-fluoro-2-[6-[(1R)-2,2,2-trifluoro-1-pyrrolidin-1-ylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline has a molecular weight of 459.45 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-6-fluoro-2-[6-[(1R)-2,2,2-trifluoro-1-pyrrolidin-1-ylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline is sourced from PubChem (CID 71004794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).