(5S)-7-[2-[4-fluoro-4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperidin-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

C38H50FN9O3 — CID 154702230

IUPAC(5S)-7-[2-[4-fluoro-4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperidin-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)N6CCC(F)(c7ccc(-c8ncn(C)n8)cc7)CC6)C5)C4=O)CC32)cn1
InChIInChI=1S/C38H50FN9O3/c1-25(2)51-32-11-6-27(21-40-32)34-30-20-29(9-10-31(30)42-43-34)48-19-13-37(36(48)50)12-16-46(23-37)22-33(49)47-17-14-38(39,15-18-47)28-7-4-26(5-8-28)35-41-24-45(3)44-35/h4-8,11,21,24-25,29-31,34,42-43H,9-10,12-20,22-23H2,1-3H3/t29?,30?,31?,34?,37-/m0/s1
InChIKeyQYRQPFQJNWVEMU-YYLDLKHOSA-N
MW699.88 g/mol
LogP3.76
Rot. Bonds8

About (5S)-7-[2-[4-fluoro-4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperidin-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-fluoro-4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperidin-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 154702230) has the molecular formula C38H50FN9O3 and a molecular weight of 699.88 g/mol. Its IUPAC name is (5S)-7-[2-[4-fluoro-4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperidin-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-fluoro-4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperidin-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 CID154702230
Molecular FormulaC38H50FN9O3
Molecular Weight699.88 g/mol
Exact Mass699.40
IUPAC Name(5S)-7-[2-[4-fluoro-4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperidin-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)N6CCC(F)(c7ccc(-c8ncn(C)n8)cc7)CC6)C5)C4=O)CC32)cn1
InChIInChI=1S/C38H50FN9O3/c1-25(2)51-32-11-6-27(21-40-32)34-30-20-29(9-10-31(30)42-43-34)48-19-13-37(36(48)50)12-16-46(23-37)22-33(49)47-17-14-38(39,15-18-47)28-7-4-26(5-8-28)35-41-24-45(3)44-35/h4-8,11,21,24-25,29-31,34,42-43H,9-10,12-20,22-23H2,1-3H3/t29?,30?,31?,34?,37-/m0/s1
InChIKeyQYRQPFQJNWVEMU-YYLDLKHOSA-N
XLogP3.76
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.88
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (5S)-7-[2-[4-fluoro-4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperidin-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-fluoro-4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperidin-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-fluoro-4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperidin-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 154702230) is (5S)-7-[2-[4-fluoro-4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperidin-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-fluoro-4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperidin-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-fluoro-4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperidin-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)N6CCC(F)(c7ccc(-c8ncn(C)n8)cc7)CC6)C5)C4=O)CC32)cn1.
What is the InChIKey of (5S)-7-[2-[4-fluoro-4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperidin-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 QYRQPFQJNWVEMU-YYLDLKHOSA-N. The full InChI is InChI=1S/C38H50FN9O3/c1-25(2)51-32-11-6-27(21-40-32)34-30-20-29(9-10-31(30)42-43-34)48-19-13-37(36(48)50)12-16-46(23-37)22-33(49)47-17-14-38(39,15-18-47)28-7-4-26(5-8-28)35-41-24-45(3)44-35/h4-8,11,21,24-25,29-31,34,42-43H,9-10,12-20,22-23H2,1-3H3/t29?,30?,31?,34?,37-/m0/s1.
What are the key properties of (5S)-7-[2-[4-fluoro-4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperidin-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-fluoro-4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperidin-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 699.88 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-[2-[4-fluoro-4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperidin-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 154702230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).