[1-[(1R)-2,2,2-trifluoro-1-[3-[8-(2-hydroxypropan-2-yl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamic acid

C25H25F3N6O3 — CID 70984099

IUPAC[1-[(1R)-2,2,2-trifluoro-1-[3-[8-(2-hydroxypropan-2-yl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamic acid
SMILESCC(C)(O)c1cccc2ccc(-c3nnc4ccc([C@@H](N5CCC(NC(=O)O)C5)C(F)(F)F)cn34)nc12
InChIInChI=1S/C25H25F3N6O3/c1-24(2,37)17-5-3-4-14-6-8-18(30-20(14)17)22-32-31-19-9-7-15(12-34(19)22)21(25(26,27)28)33-11-10-16(13-33)29-23(35)36/h3-9,12,16,21,29,37H,10-11,13H2,1-2H3,(H,35,36)/t16?,21-/m1/s1
InChIKeyWXMMPOXMDJIDFB-CAWMZFRYSA-N
MW514.51 g/mol
LogP4.12
Rot. Bonds5

About [1-[(1R)-2,2,2-trifluoro-1-[3-[8-(2-hydroxypropan-2-yl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamic acid

[1-[(1R)-2,2,2-trifluoro-1-[3-[8-(2-hydroxypropan-2-yl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamic acid (PubChem CID 70984099) has the molecular formula C25H25F3N6O3 and a molecular weight of 514.51 g/mol. Its IUPAC name is [1-[(1R)-2,2,2-trifluoro-1-[3-[8-(2-hydroxypropan-2-yl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[1-[(1R)-2,2,2-trifluoro-1-[3-[8-(2-hydroxypropan-2-yl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamic acid
PubChem CID70984099
Molecular FormulaC25H25F3N6O3
Molecular Weight514.51 g/mol
Exact Mass514.19
IUPAC Name[1-[(1R)-2,2,2-trifluoro-1-[3-[8-(2-hydroxypropan-2-yl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamic acid
SMILESCC(C)(O)c1cccc2ccc(-c3nnc4ccc([C@@H](N5CCC(NC(=O)O)C5)C(F)(F)F)cn34)nc12
InChIInChI=1S/C25H25F3N6O3/c1-24(2,37)17-5-3-4-14-6-8-18(30-20(14)17)22-32-31-19-9-7-15(12-34(19)22)21(25(26,27)28)33-11-10-16(13-33)29-23(35)36/h3-9,12,16,21,29,37H,10-11,13H2,1-2H3,(H,35,36)/t16?,21-/m1/s1
InChIKeyWXMMPOXMDJIDFB-CAWMZFRYSA-N
XLogP4.12
TPSA115.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.51
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[(1R)-2,2,2-trifluoro-1-[3-[8-(2-hydroxypropan-2-yl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [1-[(1R)-2,2,2-trifluoro-1-[3-[8-(2-hydroxypropan-2-yl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamic acid (CID 70984099) is [1-[(1R)-2,2,2-trifluoro-1-[3-[8-(2-hydroxypropan-2-yl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [1-[(1R)-2,2,2-trifluoro-1-[3-[8-(2-hydroxypropan-2-yl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [1-[(1R)-2,2,2-trifluoro-1-[3-[8-(2-hydroxypropan-2-yl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamic acid is CC(C)(O)c1cccc2ccc(-c3nnc4ccc([C@@H](N5CCC(NC(=O)O)C5)C(F)(F)F)cn34)nc12.
What is the InChIKey of [1-[(1R)-2,2,2-trifluoro-1-[3-[8-(2-hydroxypropan-2-yl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamic acid?
The InChIKey is WXMMPOXMDJIDFB-CAWMZFRYSA-N. The full InChI is InChI=1S/C25H25F3N6O3/c1-24(2,37)17-5-3-4-14-6-8-18(30-20(14)17)22-32-31-19-9-7-15(12-34(19)22)21(25(26,27)28)33-11-10-16(13-33)29-23(35)36/h3-9,12,16,21,29,37H,10-11,13H2,1-2H3,(H,35,36)/t16?,21-/m1/s1.
What are the key properties of [1-[(1R)-2,2,2-trifluoro-1-[3-[8-(2-hydroxypropan-2-yl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamic acid?
[1-[(1R)-2,2,2-trifluoro-1-[3-[8-(2-hydroxypropan-2-yl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamic acid has a molecular weight of 514.51 g/mol, XLogP of 4.12, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1R)-2,2,2-trifluoro-1-[3-[8-(2-hydroxypropan-2-yl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 70984099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).