2-(cyclopropylmethyl)-9-(5-fluoropyrimidin-2-yl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

C18H22F4N4O3 — CID 118744474

IUPAC2-(cyclopropylmethyl)-9-(5-fluoropyrimidin-2-yl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1N(CC2CC2)CCC12CCCN(c1ncc(F)cn1)C2
InChIInChI=1S/C16H21FN4O.C2HF3O2/c17-13-8-18-15(19-9-13)21-6-1-4-16(11-21)5-7-20(14(16)22)10-12-2-3-12;3-2(4,5)1(6)7/h8-9,12H,1-7,10-11H2;(H,6,7)
InChIKeyRICPNCHJHQEQEH-UHFFFAOYSA-N
MW418.39 g/mol
LogP2.48
Rot. Bonds3

About 2-(cyclopropylmethyl)-9-(5-fluoropyrimidin-2-yl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

2-(cyclopropylmethyl)-9-(5-fluoropyrimidin-2-yl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 118744474) has the molecular formula C18H22F4N4O3 and a molecular weight of 418.39 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-9-(5-fluoropyrimidin-2-yl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-9-(5-fluoropyrimidin-2-yl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
PubChem CID118744474
Molecular FormulaC18H22F4N4O3
Molecular Weight418.39 g/mol
Exact Mass418.16
IUPAC Name2-(cyclopropylmethyl)-9-(5-fluoropyrimidin-2-yl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1N(CC2CC2)CCC12CCCN(c1ncc(F)cn1)C2
InChIInChI=1S/C16H21FN4O.C2HF3O2/c17-13-8-18-15(19-9-13)21-6-1-4-16(11-21)5-7-20(14(16)22)10-12-2-3-12;3-2(4,5)1(6)7/h8-9,12H,1-7,10-11H2;(H,6,7)
InChIKeyRICPNCHJHQEQEH-UHFFFAOYSA-N
XLogP2.48
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.39
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-9-(5-fluoropyrimidin-2-yl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(cyclopropylmethyl)-9-(5-fluoropyrimidin-2-yl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (CID 118744474) is 2-(cyclopropylmethyl)-9-(5-fluoropyrimidin-2-yl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(cyclopropylmethyl)-9-(5-fluoropyrimidin-2-yl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(cyclopropylmethyl)-9-(5-fluoropyrimidin-2-yl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1N(CC2CC2)CCC12CCCN(c1ncc(F)cn1)C2.
What is the InChIKey of 2-(cyclopropylmethyl)-9-(5-fluoropyrimidin-2-yl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is RICPNCHJHQEQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O.C2HF3O2/c17-13-8-18-15(19-9-13)21-6-1-4-16(11-21)5-7-20(14(16)22)10-12-2-3-12;3-2(4,5)1(6)7/h8-9,12H,1-7,10-11H2;(H,6,7).
What are the key properties of 2-(cyclopropylmethyl)-9-(5-fluoropyrimidin-2-yl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
2-(cyclopropylmethyl)-9-(5-fluoropyrimidin-2-yl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 418.39 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-9-(5-fluoropyrimidin-2-yl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).