[7-bromo-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid

C27H28BrF3N6O5 — CID 90279618

IUPAC[7-bromo-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H](C(F)(F)F)CN(c2ccncc2NC(=O)c2nc3cc(Br)ccc3cc2NC(=O)O)C1
InChIInChI=1S/C27H28BrF3N6O5/c1-26(2,3)42-25(41)33-17-9-15(27(29,30)31)12-37(13-17)21-6-7-32-11-20(21)35-23(38)22-19(36-24(39)40)8-14-4-5-16(28)10-18(14)34-22/h4-8,10-11,15,17,36H,9,12-13H2,1-3H3,(H,33,41)(H,35,38)(H,39,40)/t15-,17+/m1/s1
InChIKeyIJMGZDMOZMASTL-WBVHZDCISA-N
MW653.46 g/mol
LogP6.02
Rot. Bonds5

About [7-bromo-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid

[7-bromo-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid (PubChem CID 90279618) has the molecular formula C27H28BrF3N6O5 and a molecular weight of 653.46 g/mol. Its IUPAC name is [7-bromo-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid.

Molecular Properties

Compound Name[7-bromo-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid
PubChem CID90279618
Molecular FormulaC27H28BrF3N6O5
Molecular Weight653.46 g/mol
Exact Mass652.13
IUPAC Name[7-bromo-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H](C(F)(F)F)CN(c2ccncc2NC(=O)c2nc3cc(Br)ccc3cc2NC(=O)O)C1
InChIInChI=1S/C27H28BrF3N6O5/c1-26(2,3)42-25(41)33-17-9-15(27(29,30)31)12-37(13-17)21-6-7-32-11-20(21)35-23(38)22-19(36-24(39)40)8-14-4-5-16(28)10-18(14)34-22/h4-8,10-11,15,17,36H,9,12-13H2,1-3H3,(H,33,41)(H,35,38)(H,39,40)/t15-,17+/m1/s1
InChIKeyIJMGZDMOZMASTL-WBVHZDCISA-N
XLogP6.02
TPSA145.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.46
LogP ≤ 56.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [7-bromo-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-bromo-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid?
The IUPAC name of [7-bromo-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid (CID 90279618) is [7-bromo-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid.
What is the SMILES notation for [7-bromo-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid?
The canonical SMILES for [7-bromo-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid is CC(C)(C)OC(=O)N[C@H]1C[C@@H](C(F)(F)F)CN(c2ccncc2NC(=O)c2nc3cc(Br)ccc3cc2NC(=O)O)C1.
What is the InChIKey of [7-bromo-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid?
The InChIKey is IJMGZDMOZMASTL-WBVHZDCISA-N. The full InChI is InChI=1S/C27H28BrF3N6O5/c1-26(2,3)42-25(41)33-17-9-15(27(29,30)31)12-37(13-17)21-6-7-32-11-20(21)35-23(38)22-19(36-24(39)40)8-14-4-5-16(28)10-18(14)34-22/h4-8,10-11,15,17,36H,9,12-13H2,1-3H3,(H,33,41)(H,35,38)(H,39,40)/t15-,17+/m1/s1.
What are the key properties of [7-bromo-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid?
[7-bromo-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid has a molecular weight of 653.46 g/mol, XLogP of 6.02, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-bromo-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid is sourced from PubChem (CID 90279618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).