(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)-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one

C39H39FN8O3 — CID 122596133

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)-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(-c8ncc(F)cn8)cc7)CC6)C5)C4=O)cc23)cn1
InChIInChI=1S/C39H39FN8O3/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/h3-11,19-22,25H,12-18,23-24H2,1-2H3,(H,44,45)/t39-/m0/s1
InChIKeyDKPAILLVWPRHAF-KDXMTYKHSA-N
MW686.79 g/mol
LogP5.75
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)-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)-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 122596133) has the molecular formula C39H39FN8O3 and a molecular weight of 686.79 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)-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)-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID122596133
Molecular FormulaC39H39FN8O3
Molecular Weight686.79 g/mol
Exact Mass686.31
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)-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(-c8ncc(F)cn8)cc7)CC6)C5)C4=O)cc23)cn1
InChIInChI=1S/C39H39FN8O3/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/h3-11,19-22,25H,12-18,23-24H2,1-2H3,(H,44,45)/t39-/m0/s1
InChIKeyDKPAILLVWPRHAF-KDXMTYKHSA-N
XLogP5.75
TPSA120.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.79
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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)-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)-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)-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one (CID 122596133) 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)-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)-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)-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(-c8ncc(F)cn8)cc7)CC6)C5)C4=O)cc23)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)-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is DKPAILLVWPRHAF-KDXMTYKHSA-N. The full InChI is InChI=1S/C39H39FN8O3/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/h3-11,19-22,25H,12-18,23-24H2,1-2H3,(H,44,45)/t39-/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)-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)-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 686.79 g/mol, XLogP of 5.75, 8 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-(5-fluoropyrimidin-2-yl)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 122596133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).