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

C45H43FN8O3 — CID 135259263

IUPAC(5S)-7-[2-[4-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESCC(C)Oc1ccc(-c2n[nH]c3ccc(N4CC[C@]5(CCN(CC(=O)N6CC=C(c7ccc(-c8ccc(-c9ncc(F)cn9)cc8)cc7)CC6)C5)C4=O)cc23)cn1
InChIInChI=1S/C45H43FN8O3/c1-29(2)57-40-14-11-35(24-47-40)42-38-23-37(12-13-39(38)50-51-42)54-22-18-45(44(54)56)17-21-52(28-45)27-41(55)53-19-15-33(16-20-53)32-5-3-30(4-6-32)31-7-9-34(10-8-31)43-48-25-36(46)26-49-43/h3-15,23-26,29H,16-22,27-28H2,1-2H3,(H,50,51)/t45-/m0/s1
InChIKeyJBDHBXYFZYQBCQ-GWHBCOKCSA-N
MW762.89 g/mol
LogP7.42
Rot. Bonds9

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

(5S)-7-[2-[4-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 135259263) has the molecular formula C45H43FN8O3 and a molecular weight of 762.89 g/mol. Its IUPAC name is (5S)-7-[2-[4-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(5S)-7-[2-[4-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID135259263
Molecular FormulaC45H43FN8O3
Molecular Weight762.89 g/mol
Exact Mass762.34
IUPAC Name(5S)-7-[2-[4-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESCC(C)Oc1ccc(-c2n[nH]c3ccc(N4CC[C@]5(CCN(CC(=O)N6CC=C(c7ccc(-c8ccc(-c9ncc(F)cn9)cc8)cc7)CC6)C5)C4=O)cc23)cn1
InChIInChI=1S/C45H43FN8O3/c1-29(2)57-40-14-11-35(24-47-40)42-38-23-37(12-13-39(38)50-51-42)54-22-18-45(44(54)56)17-21-52(28-45)27-41(55)53-19-15-33(16-20-53)32-5-3-30(4-6-32)31-7-9-34(10-8-31)43-48-25-36(46)26-49-43/h3-15,23-26,29H,16-22,27-28H2,1-2H3,(H,50,51)/t45-/m0/s1
InChIKeyJBDHBXYFZYQBCQ-GWHBCOKCSA-N
XLogP7.42
TPSA120.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.89
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (5S)-7-[2-[4-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-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-[4-(5-fluoropyrimidin-2-yl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of (5S)-7-[2-[4-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one (CID 135259263) is (5S)-7-[2-[4-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for (5S)-7-[2-[4-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for (5S)-7-[2-[4-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one is CC(C)Oc1ccc(-c2n[nH]c3ccc(N4CC[C@]5(CCN(CC(=O)N6CC=C(c7ccc(-c8ccc(-c9ncc(F)cn9)cc8)cc7)CC6)C5)C4=O)cc23)cn1.
What is the InChIKey of (5S)-7-[2-[4-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is JBDHBXYFZYQBCQ-GWHBCOKCSA-N. The full InChI is InChI=1S/C45H43FN8O3/c1-29(2)57-40-14-11-35(24-47-40)42-38-23-37(12-13-39(38)50-51-42)54-22-18-45(44(54)56)17-21-52(28-45)27-41(55)53-19-15-33(16-20-53)32-5-3-30(4-6-32)31-7-9-34(10-8-31)43-48-25-36(46)26-49-43/h3-15,23-26,29H,16-22,27-28H2,1-2H3,(H,50,51)/t45-/m0/s1.
What are the key properties of (5S)-7-[2-[4-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
(5S)-7-[2-[4-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 762.89 g/mol, XLogP of 7.42, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-[2-[4-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 135259263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).