CID 176924284

C37H50FN6O3PbS — CID 176924284

IUPAC—
SMILESCC.CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CC(Oc3ccnc4c3C(CCCSC)N(C[Pb])CC4)C2)C1)C(C)C
InChIInChI=1S/C35H44FN6O3S.C2H6.Pb/c1-6-42(23(2)3)34(43)26-16-24(36)9-10-29(26)45-31-19-37-22-39-33(31)41-20-35(21-41)17-25(18-35)44-30-11-13-38-27-12-14-40(4)28(32(27)30)8-7-15-46-5;1-2;/h9-11,13,16,19,22-23,25,28H,4,6-8,12,14-15,17-18,20-21H2,1-3,5H3;1-2H3;
InChIKeySKLGVIHMHUOLNK-UHFFFAOYSA-N
MW885.11 g/mol
LogP6.92
Rot. Bonds13

About CID 176924284

CID 176924284 (PubChem CID 176924284) has the molecular formula C37H50FN6O3PbS and a molecular weight of 885.11 g/mol.

Molecular Properties

Compound NameCID 176924284
PubChem CID176924284
Molecular FormulaC37H50FN6O3PbS
Molecular Weight885.11 g/mol
Exact Mass885.34
IUPAC Name—
SMILESCC.CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CC(Oc3ccnc4c3C(CCCSC)N(C[Pb])CC4)C2)C1)C(C)C
InChIInChI=1S/C35H44FN6O3S.C2H6.Pb/c1-6-42(23(2)3)34(43)26-16-24(36)9-10-29(26)45-31-19-37-22-39-33(31)41-20-35(21-41)17-25(18-35)44-30-11-13-38-27-12-14-40(4)28(32(27)30)8-7-15-46-5;1-2;/h9-11,13,16,19,22-23,25,28H,4,6-8,12,14-15,17-18,20-21H2,1-3,5H3;1-2H3;
InChIKeySKLGVIHMHUOLNK-UHFFFAOYSA-N
XLogP6.92
TPSA83.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.11
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

CID 176925264
CID 176925264
2-[4-[6-(5,6,8,9,10,10a-hexahydropyrrolo[2,1-f][1,6]naphthyridin-1-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;N,N-dimethylethanamine
CID 176924655
ethane;N-ethyl-5-fluoro-N-propan-2-yl-2-[4-[6-[(6-propyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxybenzamide
CID 176923874
N-ethyl-5-fluoro-2-[4-[6-[[6-(2-hydroxy-2-methylpropyl)-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide
CID 176924380
N-ethyl-5-fluoro-2-[4-[6-[[7-[4-(methylamino)butyl]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide
CID 176924075
N-ethyl-5-fluoro-2-[4-[6-[[6-(2-morpholin-4-ylethyl)-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide
CID 176924339
N-ethyl-5-fluoro-2-[4-[6-[[6-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide
CID 176923464
N-ethyl-5-fluoro-2-[4-[6-[[6-[3-(1-oxa-6-azaspiro[3.3]heptan-6-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide
CID 176924318
N-ethyl-5-fluoro-2-[4-[6-[[6-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide
CID 176923522
2-[4-[6-[[6-[3-(3-acetamido-3-methylazetidin-1-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;ethane
CID 176925389
tert-butyl 4-[[2-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 176923570
2-[4-[6-[[6-[3-(3-cyano-3-methylazetidin-1-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
CID 176923998

Frequently Asked Questions

What is the IUPAC name of CID 176924284?
The IUPAC name of CID 176924284 (CID 176924284) is not available.
What is the SMILES notation for CID 176924284?
The canonical SMILES for CID 176924284 is CC.CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CC(Oc3ccnc4c3C(CCCSC)N(C[Pb])CC4)C2)C1)C(C)C.
What is the InChIKey of CID 176924284?
The InChIKey is SKLGVIHMHUOLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44FN6O3S.C2H6.Pb/c1-6-42(23(2)3)34(43)26-16-24(36)9-10-29(26)45-31-19-37-22-39-33(31)41-20-35(21-41)17-25(18-35)44-30-11-13-38-27-12-14-40(4)28(32(27)30)8-7-15-46-5;1-2;/h9-11,13,16,19,22-23,25,28H,4,6-8,12,14-15,17-18,20-21H2,1-3,5H3;1-2H3;.
What are the key properties of CID 176924284?
CID 176924284 has a molecular weight of 885.11 g/mol, XLogP of 6.92, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176924284 is sourced from PubChem (CID 176924284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).