[7-(3,6-dihydro-2H-pyran-4-yl)-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid

C32H35F3N6O6 — CID 90279655

IUPAC[7-(3,6-dihydro-2H-pyran-4-yl)-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(C4=CCOCC4)ccc3cc2NC(=O)O)C1
InChIInChI=1S/C32H35F3N6O6/c1-31(2,3)47-30(45)37-22-14-21(32(33,34)35)16-41(17-22)26-6-9-36-15-25(26)39-28(42)27-24(40-29(43)44)13-20-5-4-19(12-23(20)38-27)18-7-10-46-11-8-18/h4-7,9,12-13,15,21-22,40H,8,10-11,14,16-17H2,1-3H3,(H,37,45)(H,39,42)(H,43,44)/t21-,22+/m1/s1
InChIKeyUHTKLSRRUJTBCN-YADHBBJMSA-N
MW656.66 g/mol
LogP6.06
Rot. Bonds6

About [7-(3,6-dihydro-2H-pyran-4-yl)-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid

[7-(3,6-dihydro-2H-pyran-4-yl)-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 90279655) has the molecular formula C32H35F3N6O6 and a molecular weight of 656.66 g/mol. Its IUPAC name is [7-(3,6-dihydro-2H-pyran-4-yl)-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-(3,6-dihydro-2H-pyran-4-yl)-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid
PubChem CID90279655
Molecular FormulaC32H35F3N6O6
Molecular Weight656.66 g/mol
Exact Mass656.26
IUPAC Name[7-(3,6-dihydro-2H-pyran-4-yl)-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(C4=CCOCC4)ccc3cc2NC(=O)O)C1
InChIInChI=1S/C32H35F3N6O6/c1-31(2,3)47-30(45)37-22-14-21(32(33,34)35)16-41(17-22)26-6-9-36-15-25(26)39-28(42)27-24(40-29(43)44)13-20-5-4-19(12-23(20)38-27)18-7-10-46-11-8-18/h4-7,9,12-13,15,21-22,40H,8,10-11,14,16-17H2,1-3H3,(H,37,45)(H,39,42)(H,43,44)/t21-,22+/m1/s1
InChIKeyUHTKLSRRUJTBCN-YADHBBJMSA-N
XLogP6.06
TPSA155.01 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.66
LogP ≤ 56.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [7-(3,6-dihydro-2H-pyran-4-yl)-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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Related Compounds

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CID 77844277

Frequently Asked Questions

What is the IUPAC name of [7-(3,6-dihydro-2H-pyran-4-yl)-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-(3,6-dihydro-2H-pyran-4-yl)-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid (CID 90279655) is [7-(3,6-dihydro-2H-pyran-4-yl)-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-(3,6-dihydro-2H-pyran-4-yl)-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-(3,6-dihydro-2H-pyran-4-yl)-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(C4=CCOCC4)ccc3cc2NC(=O)O)C1.
What is the InChIKey of [7-(3,6-dihydro-2H-pyran-4-yl)-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 UHTKLSRRUJTBCN-YADHBBJMSA-N. The full InChI is InChI=1S/C32H35F3N6O6/c1-31(2,3)47-30(45)37-22-14-21(32(33,34)35)16-41(17-22)26-6-9-36-15-25(26)39-28(42)27-24(40-29(43)44)13-20-5-4-19(12-23(20)38-27)18-7-10-46-11-8-18/h4-7,9,12-13,15,21-22,40H,8,10-11,14,16-17H2,1-3H3,(H,37,45)(H,39,42)(H,43,44)/t21-,22+/m1/s1.
What are the key properties of [7-(3,6-dihydro-2H-pyran-4-yl)-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid?
[7-(3,6-dihydro-2H-pyran-4-yl)-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 656.66 g/mol, XLogP of 6.06, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3,6-dihydro-2H-pyran-4-yl)-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 90279655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).