(5S)-7-[2-[4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-5-methyl-2-pyridinyl]-2,7-diazaspiro[4.4]nonan-1-one

C39H42F2N8O3 — CID 157283331

IUPAC(5S)-7-[2-[4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-5-methyl-2-pyridinyl]-2,7-diazaspiro[4.4]nonan-1-one
SMILES[H]/N=C(\c1ccc(OC(C)C)c(F)c1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(-c6ncn(C)n6)c(F)c5)CC4)C3)C2=O)ccc1C
InChIInChI=1S/C39H42F2N8O3/c1-24(2)52-32-9-7-28(20-31(32)41)35(42)36-25(3)5-10-33(44-36)49-18-14-39(38(49)51)13-17-47(22-39)21-34(50)48-15-11-26(12-16-48)27-6-8-29(30(40)19-27)37-43-23-46(4)45-37/h5-11,19-20,23-24,42H,12-18,21-22H2,1-4H3/b42-35+/t39-/m0/s1
InChIKeyAZXXVEBNCWXJJI-GFQCKXAQSA-N
MW708.81 g/mol
LogP5.41
Rot. Bonds9

About (5S)-7-[2-[4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-5-methyl-2-pyridinyl]-2,7-diazaspiro[4.4]nonan-1-one

(5S)-7-[2-[4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-5-methyl-2-pyridinyl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 157283331) has the molecular formula C39H42F2N8O3 and a molecular weight of 708.81 g/mol. Its IUPAC name is (5S)-7-[2-[4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-5-methyl-2-pyridinyl]-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(5S)-7-[2-[4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-5-methyl-2-pyridinyl]-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID157283331
Molecular FormulaC39H42F2N8O3
Molecular Weight708.81 g/mol
Exact Mass708.33
IUPAC Name(5S)-7-[2-[4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-5-methyl-2-pyridinyl]-2,7-diazaspiro[4.4]nonan-1-one
SMILES[H]/N=C(\c1ccc(OC(C)C)c(F)c1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(-c6ncn(C)n6)c(F)c5)CC4)C3)C2=O)ccc1C
InChIInChI=1S/C39H42F2N8O3/c1-24(2)52-32-9-7-28(20-31(32)41)35(42)36-25(3)5-10-33(44-36)49-18-14-39(38(49)51)13-17-47(22-39)21-34(50)48-15-11-26(12-16-48)27-6-8-29(30(40)19-27)37-43-23-46(4)45-37/h5-11,19-20,23-24,42H,12-18,21-22H2,1-4H3/b42-35+/t39-/m0/s1
InChIKeyAZXXVEBNCWXJJI-GFQCKXAQSA-N
XLogP5.41
TPSA120.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.81
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (5S)-7-[2-[4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-5-methyl-2-pyridinyl]-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-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-5-methyl-2-pyridinyl]-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of (5S)-7-[2-[4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-5-methyl-2-pyridinyl]-2,7-diazaspiro[4.4]nonan-1-one (CID 157283331) is (5S)-7-[2-[4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-5-methyl-2-pyridinyl]-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for (5S)-7-[2-[4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-5-methyl-2-pyridinyl]-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for (5S)-7-[2-[4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-5-methyl-2-pyridinyl]-2,7-diazaspiro[4.4]nonan-1-one is [H]/N=C(\c1ccc(OC(C)C)c(F)c1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(-c6ncn(C)n6)c(F)c5)CC4)C3)C2=O)ccc1C.
What is the InChIKey of (5S)-7-[2-[4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-5-methyl-2-pyridinyl]-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is AZXXVEBNCWXJJI-GFQCKXAQSA-N. The full InChI is InChI=1S/C39H42F2N8O3/c1-24(2)52-32-9-7-28(20-31(32)41)35(42)36-25(3)5-10-33(44-36)49-18-14-39(38(49)51)13-17-47(22-39)21-34(50)48-15-11-26(12-16-48)27-6-8-29(30(40)19-27)37-43-23-46(4)45-37/h5-11,19-20,23-24,42H,12-18,21-22H2,1-4H3/b42-35+/t39-/m0/s1.
What are the key properties of (5S)-7-[2-[4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-5-methyl-2-pyridinyl]-2,7-diazaspiro[4.4]nonan-1-one?
(5S)-7-[2-[4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-5-methyl-2-pyridinyl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 708.81 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-[2-[4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-5-methyl-2-pyridinyl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 157283331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).