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

C31H36F3N7O6 — CID 90279653

IUPAC[2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamic acid
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H](C(F)(F)F)CN(c2ccncc2NC(=O)c2nc3cc(N4CCOCC4)ccc3cc2NC(=O)O)C1
InChIInChI=1S/C31H36F3N7O6/c1-30(2,3)47-29(45)36-20-13-19(31(32,33)34)16-41(17-20)25-6-7-35-15-24(25)38-27(42)26-23(39-28(43)44)12-18-4-5-21(14-22(18)37-26)40-8-10-46-11-9-40/h4-7,12,14-15,19-20,39H,8-11,13,16-17H2,1-3H3,(H,36,45)(H,38,42)(H,43,44)/t19-,20+/m1/s1
InChIKeyNBIKQDOAKZONOD-UXHICEINSA-N
MW659.67 g/mol
LogP5.09
Rot. Bonds6

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

[2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamic acid (PubChem CID 90279653) has the molecular formula C31H36F3N7O6 and a molecular weight of 659.67 g/mol. Its IUPAC name is [2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamic acid.

Molecular Properties

Compound Name[2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamic acid
PubChem CID90279653
Molecular FormulaC31H36F3N7O6
Molecular Weight659.67 g/mol
Exact Mass659.27
IUPAC Name[2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamic acid
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H](C(F)(F)F)CN(c2ccncc2NC(=O)c2nc3cc(N4CCOCC4)ccc3cc2NC(=O)O)C1
InChIInChI=1S/C31H36F3N7O6/c1-30(2,3)47-29(45)36-20-13-19(31(32,33)34)16-41(17-20)25-6-7-35-15-24(25)38-27(42)26-23(39-28(43)44)12-18-4-5-21(14-22(18)37-26)40-8-10-46-11-9-40/h4-7,12,14-15,19-20,39H,8-11,13,16-17H2,1-3H3,(H,36,45)(H,38,42)(H,43,44)/t19-,20+/m1/s1
InChIKeyNBIKQDOAKZONOD-UXHICEINSA-N
XLogP5.09
TPSA158.25 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.67
LogP ≤ 55.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamic acid?
The IUPAC name of [2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamic acid (CID 90279653) is [2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamic acid.
What is the SMILES notation for [2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamic acid?
The canonical SMILES for [2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamic acid is CC(C)(C)OC(=O)N[C@H]1C[C@@H](C(F)(F)F)CN(c2ccncc2NC(=O)c2nc3cc(N4CCOCC4)ccc3cc2NC(=O)O)C1.
What is the InChIKey of [2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamic acid?
The InChIKey is NBIKQDOAKZONOD-UXHICEINSA-N. The full InChI is InChI=1S/C31H36F3N7O6/c1-30(2,3)47-29(45)36-20-13-19(31(32,33)34)16-41(17-20)25-6-7-35-15-24(25)38-27(42)26-23(39-28(43)44)12-18-4-5-21(14-22(18)37-26)40-8-10-46-11-9-40/h4-7,12,14-15,19-20,39H,8-11,13,16-17H2,1-3H3,(H,36,45)(H,38,42)(H,43,44)/t19-,20+/m1/s1.
What are the key properties of [2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamic acid?
[2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamic acid has a molecular weight of 659.67 g/mol, XLogP of 5.09, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamic acid is sourced from PubChem (CID 90279653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).