tert-butyl N-pyrrolidin-3-yl-N-[2,2,2-trifluoro-1-[3-[6-fluoro-7-(2-hydroxyethoxy)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]carbamate

C28H30F4N6O4 — CID 123859927

IUPACtert-butyl N-pyrrolidin-3-yl-N-[2,2,2-trifluoro-1-[3-[6-fluoro-7-(2-hydroxyethoxy)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(C1CCNC1)C(c1ccc2nnc(-c3ccc4cc(F)c(OCCO)cc4n3)n2c1)C(F)(F)F
InChIInChI=1S/C28H30F4N6O4/c1-27(2,3)42-26(40)38(18-8-9-33-14-18)24(28(30,31)32)17-5-7-23-35-36-25(37(23)15-17)20-6-4-16-12-19(29)22(41-11-10-39)13-21(16)34-20/h4-7,12-13,15,18,24,33,39H,8-11,14H2,1-3H3
InChIKeyKUOMAPGAECUYKD-UHFFFAOYSA-N
MW590.58 g/mol
LogP4.66
Rot. Bonds7

About tert-butyl N-pyrrolidin-3-yl-N-[2,2,2-trifluoro-1-[3-[6-fluoro-7-(2-hydroxyethoxy)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]carbamate

tert-butyl N-pyrrolidin-3-yl-N-[2,2,2-trifluoro-1-[3-[6-fluoro-7-(2-hydroxyethoxy)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]carbamate (PubChem CID 123859927) has the molecular formula C28H30F4N6O4 and a molecular weight of 590.58 g/mol. Its IUPAC name is tert-butyl N-pyrrolidin-3-yl-N-[2,2,2-trifluoro-1-[3-[6-fluoro-7-(2-hydroxyethoxy)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-pyrrolidin-3-yl-N-[2,2,2-trifluoro-1-[3-[6-fluoro-7-(2-hydroxyethoxy)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]carbamate
PubChem CID123859927
Molecular FormulaC28H30F4N6O4
Molecular Weight590.58 g/mol
Exact Mass590.23
IUPAC Nametert-butyl N-pyrrolidin-3-yl-N-[2,2,2-trifluoro-1-[3-[6-fluoro-7-(2-hydroxyethoxy)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(C1CCNC1)C(c1ccc2nnc(-c3ccc4cc(F)c(OCCO)cc4n3)n2c1)C(F)(F)F
InChIInChI=1S/C28H30F4N6O4/c1-27(2,3)42-26(40)38(18-8-9-33-14-18)24(28(30,31)32)17-5-7-23-35-36-25(37(23)15-17)20-6-4-16-12-19(29)22(41-11-10-39)13-21(16)34-20/h4-7,12-13,15,18,24,33,39H,8-11,14H2,1-3H3
InChIKeyKUOMAPGAECUYKD-UHFFFAOYSA-N
XLogP4.66
TPSA114.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.58
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-pyrrolidin-3-yl-N-[2,2,2-trifluoro-1-[3-[6-fluoro-7-(2-hydroxyethoxy)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-pyrrolidin-3-yl-N-[2,2,2-trifluoro-1-[3-[6-fluoro-7-(2-hydroxyethoxy)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-pyrrolidin-3-yl-N-[2,2,2-trifluoro-1-[3-[6-fluoro-7-(2-hydroxyethoxy)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]carbamate (CID 123859927) is tert-butyl N-pyrrolidin-3-yl-N-[2,2,2-trifluoro-1-[3-[6-fluoro-7-(2-hydroxyethoxy)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-pyrrolidin-3-yl-N-[2,2,2-trifluoro-1-[3-[6-fluoro-7-(2-hydroxyethoxy)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-pyrrolidin-3-yl-N-[2,2,2-trifluoro-1-[3-[6-fluoro-7-(2-hydroxyethoxy)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]carbamate is CC(C)(C)OC(=O)N(C1CCNC1)C(c1ccc2nnc(-c3ccc4cc(F)c(OCCO)cc4n3)n2c1)C(F)(F)F.
What is the InChIKey of tert-butyl N-pyrrolidin-3-yl-N-[2,2,2-trifluoro-1-[3-[6-fluoro-7-(2-hydroxyethoxy)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]carbamate?
The InChIKey is KUOMAPGAECUYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4N6O4/c1-27(2,3)42-26(40)38(18-8-9-33-14-18)24(28(30,31)32)17-5-7-23-35-36-25(37(23)15-17)20-6-4-16-12-19(29)22(41-11-10-39)13-21(16)34-20/h4-7,12-13,15,18,24,33,39H,8-11,14H2,1-3H3.
What are the key properties of tert-butyl N-pyrrolidin-3-yl-N-[2,2,2-trifluoro-1-[3-[6-fluoro-7-(2-hydroxyethoxy)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]carbamate?
tert-butyl N-pyrrolidin-3-yl-N-[2,2,2-trifluoro-1-[3-[6-fluoro-7-(2-hydroxyethoxy)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]carbamate has a molecular weight of 590.58 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-pyrrolidin-3-yl-N-[2,2,2-trifluoro-1-[3-[6-fluoro-7-(2-hydroxyethoxy)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]carbamate is sourced from PubChem (CID 123859927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).