[(1R)-1-[3-[7-(2,5-dimethylpyrazol-3-yl)-6-fluoroquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl] N-pyrrolidin-3-ylcarbamate

C27H24F4N8O2 — CID 118510359

IUPAC[(1R)-1-[3-[7-(2,5-dimethylpyrazol-3-yl)-6-fluoroquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl] N-pyrrolidin-3-ylcarbamate
SMILESCc1cc(-c2cc3nc(-c4nnc5ccc([C@@H](OC(=O)NC6CCNC6)C(F)(F)F)cn45)ccc3cc2F)n(C)n1
InChIInChI=1S/C27H24F4N8O2/c1-14-9-22(38(2)37-14)18-11-21-15(10-19(18)28)3-5-20(34-21)25-36-35-23-6-4-16(13-39(23)25)24(27(29,30)31)41-26(40)33-17-7-8-32-12-17/h3-6,9-11,13,17,24,32H,7-8,12H2,1-2H3,(H,33,40)/t17?,24-/m1/s1
InChIKeyUKOMYUSUXYFDQR-FZYLFJGDSA-N
MW568.54 g/mol
LogP4.48
Rot. Bonds5

About [(1R)-1-[3-[7-(2,5-dimethylpyrazol-3-yl)-6-fluoroquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl] N-pyrrolidin-3-ylcarbamate

[(1R)-1-[3-[7-(2,5-dimethylpyrazol-3-yl)-6-fluoroquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl] N-pyrrolidin-3-ylcarbamate (PubChem CID 118510359) has the molecular formula C27H24F4N8O2 and a molecular weight of 568.54 g/mol. Its IUPAC name is [(1R)-1-[3-[7-(2,5-dimethylpyrazol-3-yl)-6-fluoroquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl] N-pyrrolidin-3-ylcarbamate.

Molecular Properties

Compound Name[(1R)-1-[3-[7-(2,5-dimethylpyrazol-3-yl)-6-fluoroquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl] N-pyrrolidin-3-ylcarbamate
PubChem CID118510359
Molecular FormulaC27H24F4N8O2
Molecular Weight568.54 g/mol
Exact Mass568.20
IUPAC Name[(1R)-1-[3-[7-(2,5-dimethylpyrazol-3-yl)-6-fluoroquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl] N-pyrrolidin-3-ylcarbamate
SMILESCc1cc(-c2cc3nc(-c4nnc5ccc([C@@H](OC(=O)NC6CCNC6)C(F)(F)F)cn45)ccc3cc2F)n(C)n1
InChIInChI=1S/C27H24F4N8O2/c1-14-9-22(38(2)37-14)18-11-21-15(10-19(18)28)3-5-20(34-21)25-36-35-23-6-4-16(13-39(23)25)24(27(29,30)31)41-26(40)33-17-7-8-32-12-17/h3-6,9-11,13,17,24,32H,7-8,12H2,1-2H3,(H,33,40)/t17?,24-/m1/s1
InChIKeyUKOMYUSUXYFDQR-FZYLFJGDSA-N
XLogP4.48
TPSA111.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.54
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(1R)-1-[3-[7-(2,5-dimethylpyrazol-3-yl)-6-fluoroquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl] N-pyrrolidin-3-ylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[3-[7-(2,5-dimethylpyrazol-3-yl)-6-fluoroquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl] N-pyrrolidin-3-ylcarbamate?
The IUPAC name of [(1R)-1-[3-[7-(2,5-dimethylpyrazol-3-yl)-6-fluoroquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl] N-pyrrolidin-3-ylcarbamate (CID 118510359) is [(1R)-1-[3-[7-(2,5-dimethylpyrazol-3-yl)-6-fluoroquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl] N-pyrrolidin-3-ylcarbamate.
What is the SMILES notation for [(1R)-1-[3-[7-(2,5-dimethylpyrazol-3-yl)-6-fluoroquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl] N-pyrrolidin-3-ylcarbamate?
The canonical SMILES for [(1R)-1-[3-[7-(2,5-dimethylpyrazol-3-yl)-6-fluoroquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl] N-pyrrolidin-3-ylcarbamate is Cc1cc(-c2cc3nc(-c4nnc5ccc([C@@H](OC(=O)NC6CCNC6)C(F)(F)F)cn45)ccc3cc2F)n(C)n1.
What is the InChIKey of [(1R)-1-[3-[7-(2,5-dimethylpyrazol-3-yl)-6-fluoroquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl] N-pyrrolidin-3-ylcarbamate?
The InChIKey is UKOMYUSUXYFDQR-FZYLFJGDSA-N. The full InChI is InChI=1S/C27H24F4N8O2/c1-14-9-22(38(2)37-14)18-11-21-15(10-19(18)28)3-5-20(34-21)25-36-35-23-6-4-16(13-39(23)25)24(27(29,30)31)41-26(40)33-17-7-8-32-12-17/h3-6,9-11,13,17,24,32H,7-8,12H2,1-2H3,(H,33,40)/t17?,24-/m1/s1.
What are the key properties of [(1R)-1-[3-[7-(2,5-dimethylpyrazol-3-yl)-6-fluoroquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl] N-pyrrolidin-3-ylcarbamate?
[(1R)-1-[3-[7-(2,5-dimethylpyrazol-3-yl)-6-fluoroquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl] N-pyrrolidin-3-ylcarbamate has a molecular weight of 568.54 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[3-[7-(2,5-dimethylpyrazol-3-yl)-6-fluoroquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl] N-pyrrolidin-3-ylcarbamate is sourced from PubChem (CID 118510359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).