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

C37H48FN7O4 — CID 176923522

IUPACN-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
SMILESCCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CC(Oc3ccnc4c3CN(CCCN3CC[C@@H](O)C3)CC4)C2)C1)C(C)C
InChIInChI=1S/C37H48FN7O4/c1-4-45(25(2)3)36(47)29-16-26(38)6-7-32(29)49-34-19-39-24-41-35(34)44-22-37(23-44)17-28(18-37)48-33-8-11-40-31-10-15-43(21-30(31)33)13-5-12-42-14-9-27(46)20-42/h6-8,11,16,19,24-25,27-28,46H,4-5,9-10,12-15,17-18,20-23H2,1-3H3/t27-/m1/s1
InChIKeyCMBQTILNLFMOSS-HHHXNRCGSA-N
MW673.83 g/mol
LogP4.54
Rot. Bonds12

About 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

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 (PubChem CID 176923522) has the molecular formula C37H48FN7O4 and a molecular weight of 673.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID176923522
Molecular FormulaC37H48FN7O4
Molecular Weight673.83 g/mol
Exact Mass673.38
IUPAC NameN-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
SMILESCCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CC(Oc3ccnc4c3CN(CCCN3CC[C@@H](O)C3)CC4)C2)C1)C(C)C
InChIInChI=1S/C37H48FN7O4/c1-4-45(25(2)3)36(47)29-16-26(38)6-7-32(29)49-34-19-39-24-41-35(34)44-22-37(23-44)17-28(18-37)48-33-8-11-40-31-10-15-43(21-30(31)33)13-5-12-42-14-9-27(46)20-42/h6-8,11,16,19,24-25,27-28,46H,4-5,9-10,12-15,17-18,20-23H2,1-3H3/t27-/m1/s1
InChIKeyCMBQTILNLFMOSS-HHHXNRCGSA-N
XLogP4.54
TPSA107.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.83
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CC(Oc3ccnc4c3CN(CCCN3CC[C@@H](O)C3)CC4)C2)C1)C(C)C.
What is the InChIKey of 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?
The InChIKey is CMBQTILNLFMOSS-HHHXNRCGSA-N. The full InChI is InChI=1S/C37H48FN7O4/c1-4-45(25(2)3)36(47)29-16-26(38)6-7-32(29)49-34-19-39-24-41-35(34)44-22-37(23-44)17-28(18-37)48-33-8-11-40-31-10-15-43(21-30(31)33)13-5-12-42-14-9-27(46)20-42/h6-8,11,16,19,24-25,27-28,46H,4-5,9-10,12-15,17-18,20-23H2,1-3H3/t27-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 673.83 g/mol, XLogP of 4.54, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176923522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).