tert-butyl 2-[(3R,5R)-1-[3-[2-(7-bromo-1,5-naphthyridin-2-yl)-2-oxoethyl]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]acetate

C27H28BrF3N4O3 — CID 149291580

IUPACtert-butyl 2-[(3R,5R)-1-[3-[2-(7-bromo-1,5-naphthyridin-2-yl)-2-oxoethyl]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1C[C@@H](C(F)(F)F)CN(c2ccncc2CC(=O)c2ccc3ncc(Br)cc3n2)C1
InChIInChI=1S/C27H28BrF3N4O3/c1-26(2,3)38-25(37)9-16-8-18(27(29,30)31)15-35(14-16)23-6-7-32-12-17(23)10-24(36)21-5-4-20-22(34-21)11-19(28)13-33-20/h4-7,11-13,16,18H,8-10,14-15H2,1-3H3/t16-,18-/m1/s1
InChIKeyXUYLSMOOBSFPBS-SJLPKXTDSA-N
MW593.44 g/mol
LogP5.95
Rot. Bonds6

About tert-butyl 2-[(3R,5R)-1-[3-[2-(7-bromo-1,5-naphthyridin-2-yl)-2-oxoethyl]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]acetate

tert-butyl 2-[(3R,5R)-1-[3-[2-(7-bromo-1,5-naphthyridin-2-yl)-2-oxoethyl]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]acetate (PubChem CID 149291580) has the molecular formula C27H28BrF3N4O3 and a molecular weight of 593.44 g/mol. Its IUPAC name is tert-butyl 2-[(3R,5R)-1-[3-[2-(7-bromo-1,5-naphthyridin-2-yl)-2-oxoethyl]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3R,5R)-1-[3-[2-(7-bromo-1,5-naphthyridin-2-yl)-2-oxoethyl]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]acetate
PubChem CID149291580
Molecular FormulaC27H28BrF3N4O3
Molecular Weight593.44 g/mol
Exact Mass592.13
IUPAC Nametert-butyl 2-[(3R,5R)-1-[3-[2-(7-bromo-1,5-naphthyridin-2-yl)-2-oxoethyl]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1C[C@@H](C(F)(F)F)CN(c2ccncc2CC(=O)c2ccc3ncc(Br)cc3n2)C1
InChIInChI=1S/C27H28BrF3N4O3/c1-26(2,3)38-25(37)9-16-8-18(27(29,30)31)15-35(14-16)23-6-7-32-12-17(23)10-24(36)21-5-4-20-22(34-21)11-19(28)13-33-20/h4-7,11-13,16,18H,8-10,14-15H2,1-3H3/t16-,18-/m1/s1
InChIKeyXUYLSMOOBSFPBS-SJLPKXTDSA-N
XLogP5.95
TPSA85.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.44
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[(3R,5R)-1-[3-[2-(7-bromo-1,5-naphthyridin-2-yl)-2-oxoethyl]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3R,5R)-1-[3-[2-(7-bromo-1,5-naphthyridin-2-yl)-2-oxoethyl]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(3R,5R)-1-[3-[2-(7-bromo-1,5-naphthyridin-2-yl)-2-oxoethyl]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]acetate (CID 149291580) is tert-butyl 2-[(3R,5R)-1-[3-[2-(7-bromo-1,5-naphthyridin-2-yl)-2-oxoethyl]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3R,5R)-1-[3-[2-(7-bromo-1,5-naphthyridin-2-yl)-2-oxoethyl]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3R,5R)-1-[3-[2-(7-bromo-1,5-naphthyridin-2-yl)-2-oxoethyl]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]acetate is CC(C)(C)OC(=O)C[C@H]1C[C@@H](C(F)(F)F)CN(c2ccncc2CC(=O)c2ccc3ncc(Br)cc3n2)C1.
What is the InChIKey of tert-butyl 2-[(3R,5R)-1-[3-[2-(7-bromo-1,5-naphthyridin-2-yl)-2-oxoethyl]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]acetate?
The InChIKey is XUYLSMOOBSFPBS-SJLPKXTDSA-N. The full InChI is InChI=1S/C27H28BrF3N4O3/c1-26(2,3)38-25(37)9-16-8-18(27(29,30)31)15-35(14-16)23-6-7-32-12-17(23)10-24(36)21-5-4-20-22(34-21)11-19(28)13-33-20/h4-7,11-13,16,18H,8-10,14-15H2,1-3H3/t16-,18-/m1/s1.
What are the key properties of tert-butyl 2-[(3R,5R)-1-[3-[2-(7-bromo-1,5-naphthyridin-2-yl)-2-oxoethyl]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]acetate?
tert-butyl 2-[(3R,5R)-1-[3-[2-(7-bromo-1,5-naphthyridin-2-yl)-2-oxoethyl]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]acetate has a molecular weight of 593.44 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3R,5R)-1-[3-[2-(7-bromo-1,5-naphthyridin-2-yl)-2-oxoethyl]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]acetate is sourced from PubChem (CID 149291580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).