N-ethyl-5-fluoro-2-[4-[7-[(1-methoxy-4-oxocyclohexyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide

C31H42FN5O4 — CID 167214546

About N-ethyl-5-fluoro-2-[4-[7-[(1-methoxy-4-oxocyclohexyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide

N-ethyl-5-fluoro-2-[4-[7-[(1-methoxy-4-oxocyclohexyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide (PubChem CID 167214546) has the molecular formula C31H42FN5O4 and a molecular weight of 567.71 g/mol. Its IUPAC name is N-ethyl-5-fluoro-2-[4-[7-[(1-methoxy-4-oxocyclohexyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-ethyl-5-fluoro-2-[4-[7-[(1-methoxy-4-oxocyclohexyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide
• PubChem CID: 167214546
• Molecular Formula: C31H42FN5O4
• Molecular Weight: 567.71 g/mol
• Exact Mass: 567.32
• IUPAC Name: N-ethyl-5-fluoro-2-[4-[7-[(1-methoxy-4-oxocyclohexyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide
• SMILES: CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(CC3(OC)CCC(=O)CC3)CC2)C1)C(C)C
• InChI: InChI=1S/C31H42FN5O4/c1-5-37(22(2)3)29(39)25-16-23(32)6-7-26(25)41-27-17-33-21-34-28(27)36-18-30(19-36)12-14-35(15-13-30)20-31(40-4)10-8-24(38)9-11-31/h6-7,16-17,21-22H,5,8-15,18-20H2,1-4H3
• InChIKey: MGOGFLWAEJYGEQ-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 88.10 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.71
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-fluoro-2-[4-[7-[(1-methoxy-4-oxocyclohexyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide?

The IUPAC name of N-ethyl-5-fluoro-2-[4-[7-[(1-methoxy-4-oxocyclohexyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide (CID 167214546) is N-ethyl-5-fluoro-2-[4-[7-[(1-methoxy-4-oxocyclohexyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide.

What is the SMILES notation for N-ethyl-5-fluoro-2-[4-[7-[(1-methoxy-4-oxocyclohexyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide?

The canonical SMILES for N-ethyl-5-fluoro-2-[4-[7-[(1-methoxy-4-oxocyclohexyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide is CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(CC3(OC)CCC(=O)CC3)CC2)C1)C(C)C.

What is the InChIKey of N-ethyl-5-fluoro-2-[4-[7-[(1-methoxy-4-oxocyclohexyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide?

The InChIKey is MGOGFLWAEJYGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42FN5O4/c1-5-37(22(2)3)29(39)25-16-23(32)6-7-26(25)41-27-17-33-21-34-28(27)36-18-30(19-36)12-14-35(15-13-30)20-31(40-4)10-8-24(38)9-11-31/h6-7,16-17,21-22H,5,8-15,18-20H2,1-4H3.

What are the key properties of N-ethyl-5-fluoro-2-[4-[7-[(1-methoxy-4-oxocyclohexyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide?

N-ethyl-5-fluoro-2-[4-[7-[(1-methoxy-4-oxocyclohexyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide has a molecular weight of 567.71 g/mol, XLogP of 4.71, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-5-fluoro-2-[4-[7-[(1-methoxy-4-oxocyclohexyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide is sourced from PubChem (CID 167214546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).