[(3S,5R)-3-[3-[[3-amino-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl] carbamate

C27H27F3N6O4 — CID 90280896

About [(3S,5R)-3-[3-[[3-amino-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl] carbamate

[(3S,5R)-3-[3-[[3-amino-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl] carbamate (PubChem CID 90280896) has the molecular formula C27H27F3N6O4 and a molecular weight of 556.55 g/mol. Its IUPAC name is [(3S,5R)-3-[3-[[3-amino-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl] carbamate.

Molecular Properties

• Compound Name: [(3S,5R)-3-[3-[[3-amino-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl] carbamate
• PubChem CID: 90280896
• Molecular Formula: C27H27F3N6O4
• Molecular Weight: 556.55 g/mol
• Exact Mass: 556.20
• IUPAC Name: [(3S,5R)-3-[3-[[3-amino-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl] carbamate
• SMILES: NC(=O)O[C@@]1(c2ccncc2NC(=O)c2nc3cc(C4=CCOCC4)ccc3cc2N)CNC[C@H](C(F)(F)F)C1
• InChI: InChI=1S/C27H27F3N6O4/c28-27(29,30)18-11-26(14-34-12-18,40-25(32)38)19-3-6-33-13-22(19)36-24(37)23-20(31)9-17-2-1-16(10-21(17)35-23)15-4-7-39-8-5-15/h1-4,6,9-10,13,18,34H,5,7-8,11-12,14,31H2,(H2,32,38)(H,36,37)/t18-,26-/m1/s1
• InChIKey: SURKHCYVBZWPEI-WXTAPIANSA-N
• XLogP: 3.73
• TPSA: 154.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.55
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-3-[3-[[3-amino-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl] carbamate?

The IUPAC name of [(3S,5R)-3-[3-[[3-amino-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl] carbamate (CID 90280896) is [(3S,5R)-3-[3-[[3-amino-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl] carbamate.

What is the SMILES notation for [(3S,5R)-3-[3-[[3-amino-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl] carbamate?

The canonical SMILES for [(3S,5R)-3-[3-[[3-amino-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl] carbamate is NC(=O)O[C@@]1(c2ccncc2NC(=O)c2nc3cc(C4=CCOCC4)ccc3cc2N)CNC[C@H](C(F)(F)F)C1.

What is the InChIKey of [(3S,5R)-3-[3-[[3-amino-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl] carbamate?

The InChIKey is SURKHCYVBZWPEI-WXTAPIANSA-N. The full InChI is InChI=1S/C27H27F3N6O4/c28-27(29,30)18-11-26(14-34-12-18,40-25(32)38)19-3-6-33-13-22(19)36-24(37)23-20(31)9-17-2-1-16(10-21(17)35-23)15-4-7-39-8-5-15/h1-4,6,9-10,13,18,34H,5,7-8,11-12,14,31H2,(H2,32,38)(H,36,37)/t18-,26-/m1/s1.

What are the key properties of [(3S,5R)-3-[3-[[3-amino-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl] carbamate?

[(3S,5R)-3-[3-[[3-amino-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl] carbamate has a molecular weight of 556.55 g/mol, XLogP of 3.73, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5R)-3-[3-[[3-amino-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl] carbamate is sourced from PubChem (CID 90280896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).