1-[(1R)-1-[3-(7-ethoxy-6-fluoroquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]-3-methylpyrrolidin-3-amine;dihydrochloride

C24H26Cl2F4N6O — CID 118510380

IUPAC1-[(1R)-1-[3-(7-ethoxy-6-fluoroquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]-3-methylpyrrolidin-3-amine;dihydrochloride
SMILESCCOc1cc2nc(-c3nnc4ccc([C@@H](N5CCC(C)(N)C5)C(F)(F)F)cn34)ccc2cc1F.Cl.Cl
InChIInChI=1S/C24H24F4N6O.2ClH/c1-3-35-19-11-18-14(10-16(19)25)4-6-17(30-18)22-32-31-20-7-5-15(12-34(20)22)21(24(26,27)28)33-9-8-23(2,29)13-33;;/h4-7,10-12,21H,3,8-9,13,29H2,1-2H3;2*1H/t21-,23?;;/m1../s1
InChIKeyBKBOTOMBQZABDR-KXJRWSOGSA-N
MW561.41 g/mol
LogP5.35
Rot. Bonds5

About 1-[(1R)-1-[3-(7-ethoxy-6-fluoroquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]-3-methylpyrrolidin-3-amine;dihydrochloride

1-[(1R)-1-[3-(7-ethoxy-6-fluoroquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]-3-methylpyrrolidin-3-amine;dihydrochloride (PubChem CID 118510380) has the molecular formula C24H26Cl2F4N6O and a molecular weight of 561.41 g/mol. Its IUPAC name is 1-[(1R)-1-[3-(7-ethoxy-6-fluoroquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]-3-methylpyrrolidin-3-amine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-[3-(7-ethoxy-6-fluoroquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]-3-methylpyrrolidin-3-amine;dihydrochloride
PubChem CID118510380
Molecular FormulaC24H26Cl2F4N6O
Molecular Weight561.41 g/mol
Exact Mass560.15
IUPAC Name1-[(1R)-1-[3-(7-ethoxy-6-fluoroquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]-3-methylpyrrolidin-3-amine;dihydrochloride
SMILESCCOc1cc2nc(-c3nnc4ccc([C@@H](N5CCC(C)(N)C5)C(F)(F)F)cn34)ccc2cc1F.Cl.Cl
InChIInChI=1S/C24H24F4N6O.2ClH/c1-3-35-19-11-18-14(10-16(19)25)4-6-17(30-18)22-32-31-20-7-5-15(12-34(20)22)21(24(26,27)28)33-9-8-23(2,29)13-33;;/h4-7,10-12,21H,3,8-9,13,29H2,1-2H3;2*1H/t21-,23?;;/m1../s1
InChIKeyBKBOTOMBQZABDR-KXJRWSOGSA-N
XLogP5.35
TPSA81.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.41
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(1R)-1-[3-(7-ethoxy-6-fluoroquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]-3-methylpyrrolidin-3-amine;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[3-(7-ethoxy-6-fluoroquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]-3-methylpyrrolidin-3-amine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-[3-(7-ethoxy-6-fluoroquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]-3-methylpyrrolidin-3-amine;dihydrochloride (CID 118510380) is 1-[(1R)-1-[3-(7-ethoxy-6-fluoroquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]-3-methylpyrrolidin-3-amine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-[3-(7-ethoxy-6-fluoroquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]-3-methylpyrrolidin-3-amine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-[3-(7-ethoxy-6-fluoroquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]-3-methylpyrrolidin-3-amine;dihydrochloride is CCOc1cc2nc(-c3nnc4ccc([C@@H](N5CCC(C)(N)C5)C(F)(F)F)cn34)ccc2cc1F.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-[3-(7-ethoxy-6-fluoroquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]-3-methylpyrrolidin-3-amine;dihydrochloride?
The InChIKey is BKBOTOMBQZABDR-KXJRWSOGSA-N. The full InChI is InChI=1S/C24H24F4N6O.2ClH/c1-3-35-19-11-18-14(10-16(19)25)4-6-17(30-18)22-32-31-20-7-5-15(12-34(20)22)21(24(26,27)28)33-9-8-23(2,29)13-33;;/h4-7,10-12,21H,3,8-9,13,29H2,1-2H3;2*1H/t21-,23?;;/m1../s1.
What are the key properties of 1-[(1R)-1-[3-(7-ethoxy-6-fluoroquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]-3-methylpyrrolidin-3-amine;dihydrochloride?
1-[(1R)-1-[3-(7-ethoxy-6-fluoroquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]-3-methylpyrrolidin-3-amine;dihydrochloride has a molecular weight of 561.41 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[3-(7-ethoxy-6-fluoroquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]-3-methylpyrrolidin-3-amine;dihydrochloride is sourced from PubChem (CID 118510380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).