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

IUPACN-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
SMILESCCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(CC3(OC)CCC(=O)CC3)CC2)C1)C(C)C
InChIInChI=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
InChIKeyMGOGFLWAEJYGEQ-UHFFFAOYSA-N
MW567.71 g/mol
LogP4.71
Rot. Bonds9

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 NameN-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 CID167214546
Molecular FormulaC31H42FN5O4
Molecular Weight567.71 g/mol
Exact Mass567.32
IUPAC NameN-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
SMILESCCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(CC3(OC)CCC(=O)CC3)CC2)C1)C(C)C
InChIInChI=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
InChIKeyMGOGFLWAEJYGEQ-UHFFFAOYSA-N
XLogP4.71
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.71
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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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).