(5S)-2-[2-fluoro-4-methyl-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-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

C39H43FN8O3 — CID 158028551

IUPAC(5S)-2-[2-fluoro-4-methyl-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-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
SMILES[H]/N=C(\c1ccc(OC(C)C)nc1)c1c(C)ccc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(-c6ncn(C)n6)cc5)CC4)C3)C2=O)c1F
InChIInChI=1S/C39H43FN8O3/c1-25(2)51-32-12-10-30(21-42-32)36(41)34-26(3)5-11-31(35(34)40)48-20-16-39(38(48)50)15-19-46(23-39)22-33(49)47-17-13-28(14-18-47)27-6-8-29(9-7-27)37-43-24-45(4)44-37/h5-13,21,24-25,41H,14-20,22-23H2,1-4H3/b41-36+/t39-/m0/s1
InChIKeyFGWZNGXZDQMMSZ-NPUALEMCSA-N
MW690.82 g/mol
LogP5.27
Rot. Bonds9

About (5S)-2-[2-fluoro-4-methyl-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-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-[2-fluoro-4-methyl-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-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 158028551) has the molecular formula C39H43FN8O3 and a molecular weight of 690.82 g/mol. Its IUPAC name is (5S)-2-[2-fluoro-4-methyl-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-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-[2-fluoro-4-methyl-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-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 CID158028551
Molecular FormulaC39H43FN8O3
Molecular Weight690.82 g/mol
Exact Mass690.34
IUPAC Name(5S)-2-[2-fluoro-4-methyl-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-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
SMILES[H]/N=C(\c1ccc(OC(C)C)nc1)c1c(C)ccc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(-c6ncn(C)n6)cc5)CC4)C3)C2=O)c1F
InChIInChI=1S/C39H43FN8O3/c1-25(2)51-32-12-10-30(21-42-32)36(41)34-26(3)5-11-31(35(34)40)48-20-16-39(38(48)50)15-19-46(23-39)22-33(49)47-17-13-28(14-18-47)27-6-8-29(9-7-27)37-43-24-45(4)44-37/h5-13,21,24-25,41H,14-20,22-23H2,1-4H3/b41-36+/t39-/m0/s1
InChIKeyFGWZNGXZDQMMSZ-NPUALEMCSA-N
XLogP5.27
TPSA120.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.82
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (5S)-2-[2-fluoro-4-methyl-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-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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Related Compounds

US10493060, Example 23
CID 154702226
US10493060, Example 55
CID 154702256
US10493060, Example 56
CID 154702257
US10493060, Example 27
CID 154702230
US10934304, Example 1
CID 156600497
US10493060, Example 10
CID 122588836
US10493060, Example 1
CID 154702205
US10493060, Example 3
CID 154702207
US10493060, Example 5
CID 154702209
US10493060, Example 13
CID 154702216
US10493060, Example 16
CID 154702219
US10493060, Example 30
CID 154702233

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[2-fluoro-4-methyl-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-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-[2-fluoro-4-methyl-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-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 158028551) is (5S)-2-[2-fluoro-4-methyl-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-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-[2-fluoro-4-methyl-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-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-[2-fluoro-4-methyl-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-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 [H]/N=C(\c1ccc(OC(C)C)nc1)c1c(C)ccc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(-c6ncn(C)n6)cc5)CC4)C3)C2=O)c1F.
What is the InChIKey of (5S)-2-[2-fluoro-4-methyl-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-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 FGWZNGXZDQMMSZ-NPUALEMCSA-N. The full InChI is InChI=1S/C39H43FN8O3/c1-25(2)51-32-12-10-30(21-42-32)36(41)34-26(3)5-11-31(35(34)40)48-20-16-39(38(48)50)15-19-46(23-39)22-33(49)47-17-13-28(14-18-47)27-6-8-29(9-7-27)37-43-24-45(4)44-37/h5-13,21,24-25,41H,14-20,22-23H2,1-4H3/b41-36+/t39-/m0/s1.
What are the key properties of (5S)-2-[2-fluoro-4-methyl-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-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-[2-fluoro-4-methyl-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-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 690.82 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[2-fluoro-4-methyl-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-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 158028551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).