bis(1,1,1,4,4,4-hexafluorobutane-2,3-dione);2-[2-[6-[3-(quinolin-4-ylmethylamino)propyl]-3-pyridinyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C38H28F12N6O5 — CID 158169079

IUPACbis(1,1,1,4,4,4-hexafluorobutane-2,3-dione);2-[2-[6-[3-(quinolin-4-ylmethylamino)propyl]-3-pyridinyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESO=C(C(=O)C(F)(F)F)C(F)(F)F.O=C(C(=O)C(F)(F)F)C(F)(F)F.O=C1NCCc2[nH]c(-c3ccnc(-c4ccc(CCCNCc5ccnc6ccccc56)nc4)c3)cc21
InChIInChI=1S/C30H28N6O.2C4F6O2/c37-30-25-17-29(36-27(25)11-15-34-30)20-9-13-33-28(16-20)22-7-8-23(35-19-22)4-3-12-31-18-21-10-14-32-26-6-2-1-5-24(21)26;2*5-3(6,7)1(11)2(12)4(8,9)10/h1-2,5-10,13-14,16-17,19,31,36H,3-4,11-12,15,18H2,(H,34,37);;
InChIKeyFXFMIISMBXGFSB-UHFFFAOYSA-N
MW876.65 g/mol
LogP7.19
Rot. Bonds10

About bis(1,1,1,4,4,4-hexafluorobutane-2,3-dione);2-[2-[6-[3-(quinolin-4-ylmethylamino)propyl]-3-pyridinyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

bis(1,1,1,4,4,4-hexafluorobutane-2,3-dione);2-[2-[6-[3-(quinolin-4-ylmethylamino)propyl]-3-pyridinyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 158169079) has the molecular formula C38H28F12N6O5 and a molecular weight of 876.65 g/mol. Its IUPAC name is bis(1,1,1,4,4,4-hexafluorobutane-2,3-dione);2-[2-[6-[3-(quinolin-4-ylmethylamino)propyl]-3-pyridinyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Namebis(1,1,1,4,4,4-hexafluorobutane-2,3-dione);2-[2-[6-[3-(quinolin-4-ylmethylamino)propyl]-3-pyridinyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
PubChem CID158169079
Molecular FormulaC38H28F12N6O5
Molecular Weight876.65 g/mol
Exact Mass876.19
IUPAC Namebis(1,1,1,4,4,4-hexafluorobutane-2,3-dione);2-[2-[6-[3-(quinolin-4-ylmethylamino)propyl]-3-pyridinyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESO=C(C(=O)C(F)(F)F)C(F)(F)F.O=C(C(=O)C(F)(F)F)C(F)(F)F.O=C1NCCc2[nH]c(-c3ccnc(-c4ccc(CCCNCc5ccnc6ccccc56)nc4)c3)cc21
InChIInChI=1S/C30H28N6O.2C4F6O2/c37-30-25-17-29(36-27(25)11-15-34-30)20-9-13-33-28(16-20)22-7-8-23(35-19-22)4-3-12-31-18-21-10-14-32-26-6-2-1-5-24(21)26;2*5-3(6,7)1(11)2(12)4(8,9)10/h1-2,5-10,13-14,16-17,19,31,36H,3-4,11-12,15,18H2,(H,34,37);;
InChIKeyFXFMIISMBXGFSB-UHFFFAOYSA-N
XLogP7.19
TPSA163.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.65
LogP ≤ 57.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze bis(1,1,1,4,4,4-hexafluorobutane-2,3-dione);2-[2-[6-[3-(quinolin-4-ylmethylamino)propyl]-3-pyridinyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(1,1,1,4,4,4-hexafluorobutane-2,3-dione);2-[2-[6-[3-(quinolin-4-ylmethylamino)propyl]-3-pyridinyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of bis(1,1,1,4,4,4-hexafluorobutane-2,3-dione);2-[2-[6-[3-(quinolin-4-ylmethylamino)propyl]-3-pyridinyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 158169079) is bis(1,1,1,4,4,4-hexafluorobutane-2,3-dione);2-[2-[6-[3-(quinolin-4-ylmethylamino)propyl]-3-pyridinyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for bis(1,1,1,4,4,4-hexafluorobutane-2,3-dione);2-[2-[6-[3-(quinolin-4-ylmethylamino)propyl]-3-pyridinyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for bis(1,1,1,4,4,4-hexafluorobutane-2,3-dione);2-[2-[6-[3-(quinolin-4-ylmethylamino)propyl]-3-pyridinyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is O=C(C(=O)C(F)(F)F)C(F)(F)F.O=C(C(=O)C(F)(F)F)C(F)(F)F.O=C1NCCc2[nH]c(-c3ccnc(-c4ccc(CCCNCc5ccnc6ccccc56)nc4)c3)cc21.
What is the InChIKey of bis(1,1,1,4,4,4-hexafluorobutane-2,3-dione);2-[2-[6-[3-(quinolin-4-ylmethylamino)propyl]-3-pyridinyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The InChIKey is FXFMIISMBXGFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O.2C4F6O2/c37-30-25-17-29(36-27(25)11-15-34-30)20-9-13-33-28(16-20)22-7-8-23(35-19-22)4-3-12-31-18-21-10-14-32-26-6-2-1-5-24(21)26;2*5-3(6,7)1(11)2(12)4(8,9)10/h1-2,5-10,13-14,16-17,19,31,36H,3-4,11-12,15,18H2,(H,34,37);;.
What are the key properties of bis(1,1,1,4,4,4-hexafluorobutane-2,3-dione);2-[2-[6-[3-(quinolin-4-ylmethylamino)propyl]-3-pyridinyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
bis(1,1,1,4,4,4-hexafluorobutane-2,3-dione);2-[2-[6-[3-(quinolin-4-ylmethylamino)propyl]-3-pyridinyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 876.65 g/mol, XLogP of 7.19, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1,1,4,4,4-hexafluorobutane-2,3-dione);2-[2-[6-[3-(quinolin-4-ylmethylamino)propyl]-3-pyridinyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 158169079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).