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

C37H44F3N9O3 — CID 156600504

IUPAC(5S)-2-[3-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESCOc1ncc(C2NNC3CCC(N4CC[C@]5(CCN(CC(=O)N6CC=C(c7ccc(-c8ncn(C)n8)cc7)CC6)C5)C4=O)CC32)cc1C(F)(F)F
InChIInChI=1S/C37H44F3N9O3/c1-46-22-42-33(45-46)25-5-3-23(4-6-25)24-9-13-48(14-10-24)31(50)20-47-15-11-36(21-47)12-16-49(35(36)51)27-7-8-30-28(18-27)32(44-43-30)26-17-29(37(38,39)40)34(52-2)41-19-26/h3-6,9,17,19,22,27-28,30,32,43-44H,7-8,10-16,18,20-21H2,1-2H3/t27?,28?,30?,32?,36-/m0/s1
InChIKeyBCZICUKPUSJCKL-FZULPVDNSA-N
MW719.81 g/mol
LogP3.83
Rot. Bonds7

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

(5S)-2-[3-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 156600504) has the molecular formula C37H44F3N9O3 and a molecular weight of 719.81 g/mol. Its IUPAC name is (5S)-2-[3-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(5S)-2-[3-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID156600504
Molecular FormulaC37H44F3N9O3
Molecular Weight719.81 g/mol
Exact Mass719.35
IUPAC Name(5S)-2-[3-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESCOc1ncc(C2NNC3CCC(N4CC[C@]5(CCN(CC(=O)N6CC=C(c7ccc(-c8ncn(C)n8)cc7)CC6)C5)C4=O)CC32)cc1C(F)(F)F
InChIInChI=1S/C37H44F3N9O3/c1-46-22-42-33(45-46)25-5-3-23(4-6-25)24-9-13-48(14-10-24)31(50)20-47-15-11-36(21-47)12-16-49(35(36)51)27-7-8-30-28(18-27)32(44-43-30)26-17-29(37(38,39)40)34(52-2)41-19-26/h3-6,9,17,19,22,27-28,30,32,43-44H,7-8,10-16,18,20-21H2,1-2H3/t27?,28?,30?,32?,36-/m0/s1
InChIKeyBCZICUKPUSJCKL-FZULPVDNSA-N
XLogP3.83
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500719.81
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-[3-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of (5S)-2-[3-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one (CID 156600504) is (5S)-2-[3-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for (5S)-2-[3-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for (5S)-2-[3-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one is COc1ncc(C2NNC3CCC(N4CC[C@]5(CCN(CC(=O)N6CC=C(c7ccc(-c8ncn(C)n8)cc7)CC6)C5)C4=O)CC32)cc1C(F)(F)F.
What is the InChIKey of (5S)-2-[3-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is BCZICUKPUSJCKL-FZULPVDNSA-N. The full InChI is InChI=1S/C37H44F3N9O3/c1-46-22-42-33(45-46)25-5-3-23(4-6-25)24-9-13-48(14-10-24)31(50)20-47-15-11-36(21-47)12-16-49(35(36)51)27-7-8-30-28(18-27)32(44-43-30)26-17-29(37(38,39)40)34(52-2)41-19-26/h3-6,9,17,19,22,27-28,30,32,43-44H,7-8,10-16,18,20-21H2,1-2H3/t27?,28?,30?,32?,36-/m0/s1.
What are the key properties of (5S)-2-[3-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?
(5S)-2-[3-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 719.81 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[3-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 156600504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).