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

C36H40FN9O3S — CID 161240041

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

(5S)-2-[6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-5-methyl-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 161240041) has the molecular formula C36H40FN9O3S and a molecular weight of 697.84 g/mol. Its IUPAC name is (5S)-2-[6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-5-methyl-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

• Compound Name: (5S)-2-[6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-5-methyl-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one
• PubChem CID: 161240041
• Molecular Formula: C36H40FN9O3S
• Molecular Weight: 697.84 g/mol
• Exact Mass: 697.30
• IUPAC Name: (5S)-2-[6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-5-methyl-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-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(c5ncc(-c6ncn(C)n6)s5)CC4)C3)C2=O)ccc1C
• InChI: InChI=1S/C36H40FN9O3S/c1-22(2)49-27-7-6-25(17-26(27)37)31(38)32-23(3)5-8-29(41-32)46-16-12-36(35(46)48)11-15-44(20-36)19-30(47)45-13-9-24(10-14-45)34-39-18-28(50-34)33-40-21-43(4)42-33/h5-9,17-18,21-22,38H,10-16,19-20H2,1-4H3/b38-31+/t36-/m0/s1
• InChIKey: UZWJHSAJKPPFFE-COKJAZLRSA-N
• XLogP: 4.73
• TPSA: 133.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.84
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-5-methyl-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?

The IUPAC name of (5S)-2-[6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-5-methyl-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one (CID 161240041) is (5S)-2-[6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-5-methyl-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-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-[6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-5-methyl-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?

The canonical SMILES for (5S)-2-[6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-5-methyl-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-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(c5ncc(-c6ncn(C)n6)s5)CC4)C3)C2=O)ccc1C.

What is the InChIKey of (5S)-2-[6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-5-methyl-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?

The InChIKey is UZWJHSAJKPPFFE-COKJAZLRSA-N. The full InChI is InChI=1S/C36H40FN9O3S/c1-22(2)49-27-7-6-25(17-26(27)37)31(38)32-23(3)5-8-29(41-32)46-16-12-36(35(46)48)11-15-44(20-36)19-30(47)45-13-9-24(10-14-45)34-39-18-28(50-34)33-40-21-43(4)42-33/h5-9,17-18,21-22,38H,10-16,19-20H2,1-4H3/b38-31+/t36-/m0/s1.

What are the key properties of (5S)-2-[6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-5-methyl-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?

(5S)-2-[6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-5-methyl-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 697.84 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-[6-(3-fluoro-4-propan-2-yloxybenzenecarboximidoyl)-5-methyl-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 161240041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).