(5S)-7-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one

C39H47FN8O3 — CID 154702226

IUPAC(5S)-7-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESCC(C)Oc1ccc(C2NNC3CCC(N4CC[C@]5(CCN(CC(=O)N6CC=C(c7ccc(-c8ncc(F)cn8)cc7)CC6)C5)C4=O)CC32)cn1
InChIInChI=1S/C39H47FN8O3/c1-25(2)51-34-10-7-29(20-41-34)36-32-19-31(8-9-33(32)44-45-36)48-18-14-39(38(48)50)13-17-46(24-39)23-35(49)47-15-11-27(12-16-47)26-3-5-28(6-4-26)37-42-21-30(40)22-43-37/h3-7,10-11,20-22,25,31-33,36,44-45H,8-9,12-19,23-24H2,1-2H3/t31?,32?,33?,36?,39-/m0/s1
InChIKeyWWTPKXIODDZCFL-YZLMXYIKSA-N
MW694.86 g/mol
LogP4.39
Rot. Bonds8

About (5S)-7-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one

(5S)-7-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 154702226) has the molecular formula C39H47FN8O3 and a molecular weight of 694.86 g/mol. Its IUPAC name is (5S)-7-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(5S)-7-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID154702226
Molecular FormulaC39H47FN8O3
Molecular Weight694.86 g/mol
Exact Mass694.38
IUPAC Name(5S)-7-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESCC(C)Oc1ccc(C2NNC3CCC(N4CC[C@]5(CCN(CC(=O)N6CC=C(c7ccc(-c8ncc(F)cn8)cc7)CC6)C5)C4=O)CC32)cn1
InChIInChI=1S/C39H47FN8O3/c1-25(2)51-34-10-7-29(20-41-34)36-32-19-31(8-9-33(32)44-45-36)48-18-14-39(38(48)50)13-17-46(24-39)23-35(49)47-15-11-27(12-16-47)26-3-5-28(6-4-26)37-42-21-30(40)22-43-37/h3-7,10-11,20-22,25,31-33,36,44-45H,8-9,12-19,23-24H2,1-2H3/t31?,32?,33?,36?,39-/m0/s1
InChIKeyWWTPKXIODDZCFL-YZLMXYIKSA-N
XLogP4.39
TPSA115.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.86
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (5S)-7-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-7-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of (5S)-7-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one (CID 154702226) is (5S)-7-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for (5S)-7-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for (5S)-7-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one is CC(C)Oc1ccc(C2NNC3CCC(N4CC[C@]5(CCN(CC(=O)N6CC=C(c7ccc(-c8ncc(F)cn8)cc7)CC6)C5)C4=O)CC32)cn1.
What is the InChIKey of (5S)-7-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is WWTPKXIODDZCFL-YZLMXYIKSA-N. The full InChI is InChI=1S/C39H47FN8O3/c1-25(2)51-34-10-7-29(20-41-34)36-32-19-31(8-9-33(32)44-45-36)48-18-14-39(38(48)50)13-17-46(24-39)23-35(49)47-15-11-27(12-16-47)26-3-5-28(6-4-26)37-42-21-30(40)22-43-37/h3-7,10-11,20-22,25,31-33,36,44-45H,8-9,12-19,23-24H2,1-2H3/t31?,32?,33?,36?,39-/m0/s1.
What are the key properties of (5S)-7-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
(5S)-7-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 694.86 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 154702226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).