3-fluoro-N-[[8-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide

C25H28FN5O2 — CID 45183539

IUPAC3-fluoro-N-[[8-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide
SMILESO=C(NCC1CCC2(CCN(Cc3cccn3-c3ncccn3)CC2)O1)c1cccc(F)c1
InChIInChI=1S/C25H28FN5O2/c26-20-5-1-4-19(16-20)23(32)29-17-22-7-8-25(33-22)9-14-30(15-10-25)18-21-6-2-13-31(21)24-27-11-3-12-28-24/h1-6,11-13,16,22H,7-10,14-15,17-18H2,(H,29,32)
InChIKeyHWZCLCZVFKYOHO-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.35
Rot. Bonds6

About 3-fluoro-N-[[8-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide

3-fluoro-N-[[8-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide (PubChem CID 45183539) has the molecular formula C25H28FN5O2 and a molecular weight of 449.53 g/mol. Its IUPAC name is 3-fluoro-N-[[8-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[[8-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide
PubChem CID45183539
Molecular FormulaC25H28FN5O2
Molecular Weight449.53 g/mol
Exact Mass449.22
IUPAC Name3-fluoro-N-[[8-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide
SMILESO=C(NCC1CCC2(CCN(Cc3cccn3-c3ncccn3)CC2)O1)c1cccc(F)c1
InChIInChI=1S/C25H28FN5O2/c26-20-5-1-4-19(16-20)23(32)29-17-22-7-8-25(33-22)9-14-30(15-10-25)18-21-6-2-13-31(21)24-27-11-3-12-28-24/h1-6,11-13,16,22H,7-10,14-15,17-18H2,(H,29,32)
InChIKeyHWZCLCZVFKYOHO-UHFFFAOYSA-N
XLogP3.35
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[8-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide?
The IUPAC name of 3-fluoro-N-[[8-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide (CID 45183539) is 3-fluoro-N-[[8-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[[8-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide?
The canonical SMILES for 3-fluoro-N-[[8-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide is O=C(NCC1CCC2(CCN(Cc3cccn3-c3ncccn3)CC2)O1)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[[8-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide?
The InChIKey is HWZCLCZVFKYOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O2/c26-20-5-1-4-19(16-20)23(32)29-17-22-7-8-25(33-22)9-14-30(15-10-25)18-21-6-2-13-31(21)24-27-11-3-12-28-24/h1-6,11-13,16,22H,7-10,14-15,17-18H2,(H,29,32).
What are the key properties of 3-fluoro-N-[[8-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide?
3-fluoro-N-[[8-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide has a molecular weight of 449.53 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[8-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide is sourced from PubChem (CID 45183539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).