[1-[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 90280897

IUPAC[1-[3-[[3-amino-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl] carbamate
SMILESNC(=O)OC1CC(C(F)(F)F)CN(c2ccncc2NC(=O)c2nc3cc(C4=CCOCC4)ccc3cc2N)C1
InChIInChI=1S/C27H27F3N6O4/c28-27(29,30)18-11-19(40-26(32)38)14-36(13-18)23-3-6-33-12-22(23)35-25(37)24-20(31)9-17-2-1-16(10-21(17)34-24)15-4-7-39-8-5-15/h1-4,6,9-10,12,18-19H,5,7-8,11,13-14,31H2,(H2,32,38)(H,35,37)
InChIKeyAOSGXCNMDIRPNH-UHFFFAOYSA-N
MW556.55 g/mol
LogP4.12
Rot. Bonds5

About [1-[3-[[3-amino-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl] carbamate

[1-[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 90280897) has the molecular formula C27H27F3N6O4 and a molecular weight of 556.55 g/mol. Its IUPAC name is [1-[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[1-[3-[[3-amino-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl] carbamate
PubChem CID90280897
Molecular FormulaC27H27F3N6O4
Molecular Weight556.55 g/mol
Exact Mass556.20
IUPAC Name[1-[3-[[3-amino-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl] carbamate
SMILESNC(=O)OC1CC(C(F)(F)F)CN(c2ccncc2NC(=O)c2nc3cc(C4=CCOCC4)ccc3cc2N)C1
InChIInChI=1S/C27H27F3N6O4/c28-27(29,30)18-11-19(40-26(32)38)14-36(13-18)23-3-6-33-12-22(23)35-25(37)24-20(31)9-17-2-1-16(10-21(17)34-24)15-4-7-39-8-5-15/h1-4,6,9-10,12,18-19H,5,7-8,11,13-14,31H2,(H2,32,38)(H,35,37)
InChIKeyAOSGXCNMDIRPNH-UHFFFAOYSA-N
XLogP4.12
TPSA145.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.55
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-[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 [1-[3-[[3-amino-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl] carbamate (CID 90280897) is [1-[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 [1-[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 [1-[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)OC1CC(C(F)(F)F)CN(c2ccncc2NC(=O)c2nc3cc(C4=CCOCC4)ccc3cc2N)C1.
What is the InChIKey of [1-[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 AOSGXCNMDIRPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O4/c28-27(29,30)18-11-19(40-26(32)38)14-36(13-18)23-3-6-33-12-22(23)35-25(37)24-20(31)9-17-2-1-16(10-21(17)34-24)15-4-7-39-8-5-15/h1-4,6,9-10,12,18-19H,5,7-8,11,13-14,31H2,(H2,32,38)(H,35,37).
What are the key properties of [1-[3-[[3-amino-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl] carbamate?
[1-[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 4.12, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[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 90280897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).