[(3S)-1-[(1R)-1-[3-(7-ethoxy-6-fluoroquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]methanamine

C24H24F4N6O — CID 71467969

IUPAC[(3S)-1-[(1R)-1-[3-(7-ethoxy-6-fluoroquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]methanamine
SMILESCCOc1cc2nc(-c3nnc4ccc([C@@H](N5CC[C@@H](CN)C5)C(F)(F)F)cn34)ccc2cc1F
InChIInChI=1S/C24H24F4N6O/c1-2-35-20-10-19-15(9-17(20)25)3-5-18(30-19)23-32-31-21-6-4-16(13-34(21)23)22(24(26,27)28)33-8-7-14(11-29)12-33/h3-6,9-10,13-14,22H,2,7-8,11-12,29H2,1H3/t14-,22+/m0/s1
InChIKeyJZCGRDSFULISBM-RCDICMHDSA-N
MW488.49 g/mol
LogP4.37
Rot. Bonds6

About [(3S)-1-[(1R)-1-[3-(7-ethoxy-6-fluoroquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]methanamine

[(3S)-1-[(1R)-1-[3-(7-ethoxy-6-fluoroquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]methanamine (PubChem CID 71467969) has the molecular formula C24H24F4N6O and a molecular weight of 488.49 g/mol. Its IUPAC name is [(3S)-1-[(1R)-1-[3-(7-ethoxy-6-fluoroquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[(3S)-1-[(1R)-1-[3-(7-ethoxy-6-fluoroquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]methanamine
PubChem CID71467969
Molecular FormulaC24H24F4N6O
Molecular Weight488.49 g/mol
Exact Mass488.19
IUPAC Name[(3S)-1-[(1R)-1-[3-(7-ethoxy-6-fluoroquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]methanamine
SMILESCCOc1cc2nc(-c3nnc4ccc([C@@H](N5CC[C@@H](CN)C5)C(F)(F)F)cn34)ccc2cc1F
InChIInChI=1S/C24H24F4N6O/c1-2-35-20-10-19-15(9-17(20)25)3-5-18(30-19)23-32-31-21-6-4-16(13-34(21)23)22(24(26,27)28)33-8-7-14(11-29)12-33/h3-6,9-10,13-14,22H,2,7-8,11-12,29H2,1H3/t14-,22+/m0/s1
InChIKeyJZCGRDSFULISBM-RCDICMHDSA-N
XLogP4.37
TPSA81.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.49
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3S)-1-[(1R)-1-[3-(7-ethoxy-6-fluoroquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(1R)-1-[3-(7-ethoxy-6-fluoroquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]methanamine?
The IUPAC name of [(3S)-1-[(1R)-1-[3-(7-ethoxy-6-fluoroquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]methanamine (CID 71467969) is [(3S)-1-[(1R)-1-[3-(7-ethoxy-6-fluoroquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]methanamine.
What is the SMILES notation for [(3S)-1-[(1R)-1-[3-(7-ethoxy-6-fluoroquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]methanamine?
The canonical SMILES for [(3S)-1-[(1R)-1-[3-(7-ethoxy-6-fluoroquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]methanamine is CCOc1cc2nc(-c3nnc4ccc([C@@H](N5CC[C@@H](CN)C5)C(F)(F)F)cn34)ccc2cc1F.
What is the InChIKey of [(3S)-1-[(1R)-1-[3-(7-ethoxy-6-fluoroquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]methanamine?
The InChIKey is JZCGRDSFULISBM-RCDICMHDSA-N. The full InChI is InChI=1S/C24H24F4N6O/c1-2-35-20-10-19-15(9-17(20)25)3-5-18(30-19)23-32-31-21-6-4-16(13-34(21)23)22(24(26,27)28)33-8-7-14(11-29)12-33/h3-6,9-10,13-14,22H,2,7-8,11-12,29H2,1H3/t14-,22+/m0/s1.
What are the key properties of [(3S)-1-[(1R)-1-[3-(7-ethoxy-6-fluoroquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]methanamine?
[(3S)-1-[(1R)-1-[3-(7-ethoxy-6-fluoroquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]methanamine has a molecular weight of 488.49 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[(1R)-1-[3-(7-ethoxy-6-fluoroquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 71467969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).