2-[2-[6-[1-[3-(cyclopropylmethylamino)pyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxypropan-1-ol

C28H31F3N6O2 — CID 123275107

IUPAC2-[2-[6-[1-[3-(cyclopropylmethylamino)pyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxypropan-1-ol
SMILESCC(CO)Oc1cccc2ccc(-c3nnc4ccc(C(N5CCC(NCC6CC6)C5)C(F)(F)F)cn34)nc12
InChIInChI=1S/C28H31F3N6O2/c1-17(16-38)39-23-4-2-3-19-7-9-22(33-25(19)23)27-35-34-24-10-8-20(14-37(24)27)26(28(29,30)31)36-12-11-21(15-36)32-13-18-5-6-18/h2-4,7-10,14,17-18,21,26,32,38H,5-6,11-13,15-16H2,1H3
InChIKeyQLXOJGLJKVTIIM-UHFFFAOYSA-N
MW540.59 g/mol
LogP4.38
Rot. Bonds9

About 2-[2-[6-[1-[3-(cyclopropylmethylamino)pyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxypropan-1-ol

2-[2-[6-[1-[3-(cyclopropylmethylamino)pyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxypropan-1-ol (PubChem CID 123275107) has the molecular formula C28H31F3N6O2 and a molecular weight of 540.59 g/mol. Its IUPAC name is 2-[2-[6-[1-[3-(cyclopropylmethylamino)pyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxypropan-1-ol.

Molecular Properties

Compound Name2-[2-[6-[1-[3-(cyclopropylmethylamino)pyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxypropan-1-ol
PubChem CID123275107
Molecular FormulaC28H31F3N6O2
Molecular Weight540.59 g/mol
Exact Mass540.25
IUPAC Name2-[2-[6-[1-[3-(cyclopropylmethylamino)pyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxypropan-1-ol
SMILESCC(CO)Oc1cccc2ccc(-c3nnc4ccc(C(N5CCC(NCC6CC6)C5)C(F)(F)F)cn34)nc12
InChIInChI=1S/C28H31F3N6O2/c1-17(16-38)39-23-4-2-3-19-7-9-22(33-25(19)23)27-35-34-24-10-8-20(14-37(24)27)26(28(29,30)31)36-12-11-21(15-36)32-13-18-5-6-18/h2-4,7-10,14,17-18,21,26,32,38H,5-6,11-13,15-16H2,1H3
InChIKeyQLXOJGLJKVTIIM-UHFFFAOYSA-N
XLogP4.38
TPSA87.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.59
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[2-[6-[1-[3-(cyclopropylmethylamino)pyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxypropan-1-ol with MolForge

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Related Compounds

(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-[(2R)-1-methoxypropan-2-yl]oxyquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine
CID 71004959
(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-[(2S)-1-methoxypropan-2-yl]oxyquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine
CID 71004932
[(3S)-1-[1-[3-[8-(cyclopropylmethoxy)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamic acid
CID 70984593
[(3R)-1-[1-[3-[8-(cyclopropylmethoxy)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-yl]carbamic acid
CID 70984024
(2R)-2-[2-[6-[(1R)-1-[(3R)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-6-fluoroquinolin-8-yl]oxypropan-1-ol
CID 142767735
2-[2-[6-[(1R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxyethanol;dihydrochloride
CID 86707530
(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-(trifluoromethoxy)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine
CID 89182271
formic acid;(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-[(2R)-2-methoxypropoxy]quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine
CID 118510373
2-[2-[6-[(1R)-2,2,2-trifluoro-1-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxyethyl acetate
CID 86707528
3-[2-[6-[(1R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]-3-methylbutan-1-ol
CID 71004890
(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-(8-methyl-7-propan-2-yloxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine
CID 70984386
tert-butyl N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[6-fluoro-8-[(2R)-1-methoxypropan-2-yl]oxyquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamate
CID 86707494

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[1-[3-(cyclopropylmethylamino)pyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxypropan-1-ol?
The IUPAC name of 2-[2-[6-[1-[3-(cyclopropylmethylamino)pyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxypropan-1-ol (CID 123275107) is 2-[2-[6-[1-[3-(cyclopropylmethylamino)pyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxypropan-1-ol.
What is the SMILES notation for 2-[2-[6-[1-[3-(cyclopropylmethylamino)pyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxypropan-1-ol?
The canonical SMILES for 2-[2-[6-[1-[3-(cyclopropylmethylamino)pyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxypropan-1-ol is CC(CO)Oc1cccc2ccc(-c3nnc4ccc(C(N5CCC(NCC6CC6)C5)C(F)(F)F)cn34)nc12.
What is the InChIKey of 2-[2-[6-[1-[3-(cyclopropylmethylamino)pyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxypropan-1-ol?
The InChIKey is QLXOJGLJKVTIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6O2/c1-17(16-38)39-23-4-2-3-19-7-9-22(33-25(19)23)27-35-34-24-10-8-20(14-37(24)27)26(28(29,30)31)36-12-11-21(15-36)32-13-18-5-6-18/h2-4,7-10,14,17-18,21,26,32,38H,5-6,11-13,15-16H2,1H3.
What are the key properties of 2-[2-[6-[1-[3-(cyclopropylmethylamino)pyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxypropan-1-ol?
2-[2-[6-[1-[3-(cyclopropylmethylamino)pyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxypropan-1-ol has a molecular weight of 540.59 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-[1-[3-(cyclopropylmethylamino)pyrrolidin-1-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxypropan-1-ol is sourced from PubChem (CID 123275107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).