(2R)-1-[2-[6-[(1R)-2,2,2-trifluoro-1-(3-iminopyrrolidin-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxypropan-2-ol

C24H23F3N6O2 — CID 162590938

IUPAC(2R)-1-[2-[6-[(1R)-2,2,2-trifluoro-1-(3-iminopyrrolidin-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxypropan-2-ol
SMILES[H]/N=C1\CCN([C@H](c2ccc3nnc(-c4ccc5cccc(OC[C@@H](C)O)c5n4)n3c2)C(F)(F)F)C1
InChIInChI=1S/C24H23F3N6O2/c1-14(34)13-35-19-4-2-3-15-5-7-18(29-21(15)19)23-31-30-20-8-6-16(11-33(20)23)22(24(25,26)27)32-10-9-17(28)12-32/h2-8,11,14,22,28,34H,9-10,12-13H2,1H3/b28-17+/t14-,22-/m1/s1
InChIKeyXPCPUUBMBKDHFA-BRSYNTPQSA-N
MW484.48 g/mol
LogP4.03
Rot. Bonds6

About (2R)-1-[2-[6-[(1R)-2,2,2-trifluoro-1-(3-iminopyrrolidin-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxypropan-2-ol

(2R)-1-[2-[6-[(1R)-2,2,2-trifluoro-1-(3-iminopyrrolidin-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxypropan-2-ol (PubChem CID 162590938) has the molecular formula C24H23F3N6O2 and a molecular weight of 484.48 g/mol. Its IUPAC name is (2R)-1-[2-[6-[(1R)-2,2,2-trifluoro-1-(3-iminopyrrolidin-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[2-[6-[(1R)-2,2,2-trifluoro-1-(3-iminopyrrolidin-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxypropan-2-ol
PubChem CID162590938
Molecular FormulaC24H23F3N6O2
Molecular Weight484.48 g/mol
Exact Mass484.18
IUPAC Name(2R)-1-[2-[6-[(1R)-2,2,2-trifluoro-1-(3-iminopyrrolidin-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxypropan-2-ol
SMILES[H]/N=C1\CCN([C@H](c2ccc3nnc(-c4ccc5cccc(OC[C@@H](C)O)c5n4)n3c2)C(F)(F)F)C1
InChIInChI=1S/C24H23F3N6O2/c1-14(34)13-35-19-4-2-3-15-5-7-18(29-21(15)19)23-31-30-20-8-6-16(11-33(20)23)22(24(25,26)27)32-10-9-17(28)12-32/h2-8,11,14,22,28,34H,9-10,12-13H2,1H3/b28-17+/t14-,22-/m1/s1
InChIKeyXPCPUUBMBKDHFA-BRSYNTPQSA-N
XLogP4.03
TPSA99.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2R)-1-[2-[6-[(1R)-2,2,2-trifluoro-1-(3-iminopyrrolidin-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxypropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[6-[(1R)-2,2,2-trifluoro-1-(3-iminopyrrolidin-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxypropan-2-ol?
The IUPAC name of (2R)-1-[2-[6-[(1R)-2,2,2-trifluoro-1-(3-iminopyrrolidin-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxypropan-2-ol (CID 162590938) is (2R)-1-[2-[6-[(1R)-2,2,2-trifluoro-1-(3-iminopyrrolidin-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxypropan-2-ol.
What is the SMILES notation for (2R)-1-[2-[6-[(1R)-2,2,2-trifluoro-1-(3-iminopyrrolidin-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxypropan-2-ol?
The canonical SMILES for (2R)-1-[2-[6-[(1R)-2,2,2-trifluoro-1-(3-iminopyrrolidin-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxypropan-2-ol is [H]/N=C1\CCN([C@H](c2ccc3nnc(-c4ccc5cccc(OC[C@@H](C)O)c5n4)n3c2)C(F)(F)F)C1.
What is the InChIKey of (2R)-1-[2-[6-[(1R)-2,2,2-trifluoro-1-(3-iminopyrrolidin-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxypropan-2-ol?
The InChIKey is XPCPUUBMBKDHFA-BRSYNTPQSA-N. The full InChI is InChI=1S/C24H23F3N6O2/c1-14(34)13-35-19-4-2-3-15-5-7-18(29-21(15)19)23-31-30-20-8-6-16(11-33(20)23)22(24(25,26)27)32-10-9-17(28)12-32/h2-8,11,14,22,28,34H,9-10,12-13H2,1H3/b28-17+/t14-,22-/m1/s1.
What are the key properties of (2R)-1-[2-[6-[(1R)-2,2,2-trifluoro-1-(3-iminopyrrolidin-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxypropan-2-ol?
(2R)-1-[2-[6-[(1R)-2,2,2-trifluoro-1-(3-iminopyrrolidin-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxypropan-2-ol has a molecular weight of 484.48 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-[6-[(1R)-2,2,2-trifluoro-1-(3-iminopyrrolidin-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxypropan-2-ol is sourced from PubChem (CID 162590938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).