2-[(3-fluoro-4-pyridinyl)methyl]-9-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

C21H25F4N5O2 — CID 118743107

IUPAC2-[(3-fluoro-4-pyridinyl)methyl]-9-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESFc1cnccc1CN1CCCC2(CCN(c3ncccn3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24FN5.C2HF3O2/c20-17-13-21-9-3-16(17)14-24-10-1-4-19(15-24)5-11-25(12-6-19)18-22-7-2-8-23-18;3-2(4,5)1(6)7/h2-3,7-9,13H,1,4-6,10-12,14-15H2;(H,6,7)
InChIKeyMNDDJXNNBXHBAH-UHFFFAOYSA-N
MW455.46 g/mol
LogP3.53
Rot. Bonds3

About 2-[(3-fluoro-4-pyridinyl)methyl]-9-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

2-[(3-fluoro-4-pyridinyl)methyl]-9-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 118743107) has the molecular formula C21H25F4N5O2 and a molecular weight of 455.46 g/mol. Its IUPAC name is 2-[(3-fluoro-4-pyridinyl)methyl]-9-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3-fluoro-4-pyridinyl)methyl]-9-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID118743107
Molecular FormulaC21H25F4N5O2
Molecular Weight455.46 g/mol
Exact Mass455.19
IUPAC Name2-[(3-fluoro-4-pyridinyl)methyl]-9-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESFc1cnccc1CN1CCCC2(CCN(c3ncccn3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24FN5.C2HF3O2/c20-17-13-21-9-3-16(17)14-24-10-1-4-19(15-24)5-11-25(12-6-19)18-22-7-2-8-23-18;3-2(4,5)1(6)7/h2-3,7-9,13H,1,4-6,10-12,14-15H2;(H,6,7)
InChIKeyMNDDJXNNBXHBAH-UHFFFAOYSA-N
XLogP3.53
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3-fluoro-4-pyridinyl)methyl]-9-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

Pyridin-4-yl(2-(pyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-9-yl)methanone
CID 3234054
2-[(2-Fluorophenyl)methyl]-9-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane
CID 95042938
9-[(4-Fluorophenyl)methyl]-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane
CID 97370737
2-(Pyridin-4-ylmethyl)-9-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane
CID 97408806
2-[(3-Fluoro-4-pyridinyl)methyl]-9-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane
CID 97408807
9-(Pyridin-3-ylmethyl)-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane
CID 97450403
9-(Pyridin-4-ylmethyl)-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane
CID 97450404
7-(5-fluoropyrimidin-2-yl)-N-methyl-N-(pyridin-3-ylmethyl)-7-azaspiro[3.5]nonan-2-amine
CID 97451192
7-(5-fluoropyrimidin-2-yl)-N-methyl-N-(pyridin-4-ylmethyl)-7-azaspiro[3.5]nonan-2-amine
CID 97451219
2-(Pyridin-4-ylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane
CID 118741192
9-(5-Fluoropyrimidin-2-yl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 118744455
9-(5-Fluoropyrimidin-2-yl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 118744473

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-pyridinyl)methyl]-9-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(3-fluoro-4-pyridinyl)methyl]-9-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 118743107) is 2-[(3-fluoro-4-pyridinyl)methyl]-9-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(3-fluoro-4-pyridinyl)methyl]-9-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(3-fluoro-4-pyridinyl)methyl]-9-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is Fc1cnccc1CN1CCCC2(CCN(c3ncccn3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3-fluoro-4-pyridinyl)methyl]-9-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is MNDDJXNNBXHBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN5.C2HF3O2/c20-17-13-21-9-3-16(17)14-24-10-1-4-19(15-24)5-11-25(12-6-19)18-22-7-2-8-23-18;3-2(4,5)1(6)7/h2-3,7-9,13H,1,4-6,10-12,14-15H2;(H,6,7).
What are the key properties of 2-[(3-fluoro-4-pyridinyl)methyl]-9-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
2-[(3-fluoro-4-pyridinyl)methyl]-9-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 455.46 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-pyridinyl)methyl]-9-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).