9-[(1-methylpyrrol-2-yl)methyl]-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

C20H26F3N5O3 — CID 118743468

IUPAC9-[(1-methylpyrrol-2-yl)methyl]-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCn1cccc1CN1CCC2(CC1)CN(c1ncccn1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N5O.C2HF3O2/c1-21-9-2-4-16(21)14-22-10-5-18(6-11-22)15-23(12-13-24-18)17-19-7-3-8-20-17;3-2(4,5)1(6)7/h2-4,7-9H,5-6,10-15H2,1H3;(H,6,7)
InChIKeyGHNXSVKATDNQNB-UHFFFAOYSA-N
MW441.45 g/mol
LogP2.32
Rot. Bonds3

About 9-[(1-methylpyrrol-2-yl)methyl]-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

9-[(1-methylpyrrol-2-yl)methyl]-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 118743468) has the molecular formula C20H26F3N5O3 and a molecular weight of 441.45 g/mol. Its IUPAC name is 9-[(1-methylpyrrol-2-yl)methyl]-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-[(1-methylpyrrol-2-yl)methyl]-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID118743468
Molecular FormulaC20H26F3N5O3
Molecular Weight441.45 g/mol
Exact Mass441.20
IUPAC Name9-[(1-methylpyrrol-2-yl)methyl]-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCn1cccc1CN1CCC2(CC1)CN(c1ncccn1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N5O.C2HF3O2/c1-21-9-2-4-16(21)14-22-10-5-18(6-11-22)15-23(12-13-24-18)17-19-7-3-8-20-17;3-2(4,5)1(6)7/h2-4,7-9H,5-6,10-15H2,1H3;(H,6,7)
InChIKeyGHNXSVKATDNQNB-UHFFFAOYSA-N
XLogP2.32
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 9-[(1-methylpyrrol-2-yl)methyl]-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-[(1-methylpyrrol-2-yl)methyl]-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-[(1-methylpyrrol-2-yl)methyl]-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 118743468) is 9-[(1-methylpyrrol-2-yl)methyl]-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-[(1-methylpyrrol-2-yl)methyl]-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-[(1-methylpyrrol-2-yl)methyl]-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is Cn1cccc1CN1CCC2(CC1)CN(c1ncccn1)CCO2.O=C(O)C(F)(F)F.
What is the InChIKey of 9-[(1-methylpyrrol-2-yl)methyl]-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is GHNXSVKATDNQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O.C2HF3O2/c1-21-9-2-4-16(21)14-22-10-5-18(6-11-22)15-23(12-13-24-18)17-19-7-3-8-20-17;3-2(4,5)1(6)7/h2-4,7-9H,5-6,10-15H2,1H3;(H,6,7).
What are the key properties of 9-[(1-methylpyrrol-2-yl)methyl]-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
9-[(1-methylpyrrol-2-yl)methyl]-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 441.45 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1-methylpyrrol-2-yl)methyl]-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).