tert-butyl (3S,4R)-3-fluoro-4-[2-(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-1-carboxylate

C25H25F2N5O3 — CID 67230979

IUPACtert-butyl (3S,4R)-3-fluoro-4-[2-(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Oc2cccc3ccc(-c4nnc5ccc(F)cn45)nc23)[C@@H](F)C1
InChIInChI=1S/C25H25F2N5O3/c1-25(2,3)35-24(33)31-12-11-19(17(27)14-31)34-20-6-4-5-15-7-9-18(28-22(15)20)23-30-29-21-10-8-16(26)13-32(21)23/h4-10,13,17,19H,11-12,14H2,1-3H3/t17-,19+/m0/s1
InChIKeyNTCGLBWKTHUIOV-PKOBYXMFSA-N
MW481.50 g/mol
LogP4.81
Rot. Bonds3

About tert-butyl (3S,4R)-3-fluoro-4-[2-(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-1-carboxylate

tert-butyl (3S,4R)-3-fluoro-4-[2-(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-1-carboxylate (PubChem CID 67230979) has the molecular formula C25H25F2N5O3 and a molecular weight of 481.50 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-fluoro-4-[2-(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-fluoro-4-[2-(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-1-carboxylate
PubChem CID67230979
Molecular FormulaC25H25F2N5O3
Molecular Weight481.50 g/mol
Exact Mass481.19
IUPAC Nametert-butyl (3S,4R)-3-fluoro-4-[2-(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Oc2cccc3ccc(-c4nnc5ccc(F)cn45)nc23)[C@@H](F)C1
InChIInChI=1S/C25H25F2N5O3/c1-25(2,3)35-24(33)31-12-11-19(17(27)14-31)34-20-6-4-5-15-7-9-18(28-22(15)20)23-30-29-21-10-8-16(26)13-32(21)23/h4-10,13,17,19H,11-12,14H2,1-3H3/t17-,19+/m0/s1
InChIKeyNTCGLBWKTHUIOV-PKOBYXMFSA-N
XLogP4.81
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-fluoro-4-[2-(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-fluoro-4-[2-(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-1-carboxylate (CID 67230979) is tert-butyl (3S,4R)-3-fluoro-4-[2-(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-fluoro-4-[2-(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-fluoro-4-[2-(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](Oc2cccc3ccc(-c4nnc5ccc(F)cn45)nc23)[C@@H](F)C1.
What is the InChIKey of tert-butyl (3S,4R)-3-fluoro-4-[2-(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-1-carboxylate?
The InChIKey is NTCGLBWKTHUIOV-PKOBYXMFSA-N. The full InChI is InChI=1S/C25H25F2N5O3/c1-25(2,3)35-24(33)31-12-11-19(17(27)14-31)34-20-6-4-5-15-7-9-18(28-22(15)20)23-30-29-21-10-8-16(26)13-32(21)23/h4-10,13,17,19H,11-12,14H2,1-3H3/t17-,19+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-3-fluoro-4-[2-(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-1-carboxylate?
tert-butyl (3S,4R)-3-fluoro-4-[2-(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-1-carboxylate has a molecular weight of 481.50 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-fluoro-4-[2-(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 67230979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).