(5R,9S)-9-(cyclopropylmethoxymethyl)-2-(5-fluoropyrimidin-2-yl)-7-methyl-2,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid

C19H26F4N4O3 — CID 171692515

IUPAC(5R,9S)-9-(cyclopropylmethoxymethyl)-2-(5-fluoropyrimidin-2-yl)-7-methyl-2,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
SMILESCN1C[C@@H](COCC2CC2)[C@]2(CCN(c3ncc(F)cn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25FN4O.C2HF3O2/c1-21-8-14(10-23-9-13-2-3-13)17(11-21)4-5-22(12-17)16-19-6-15(18)7-20-16;3-2(4,5)1(6)7/h6-7,13-14H,2-5,8-12H2,1H3;(H,6,7)/t14-,17+;/m0./s1
InChIKeyUPKSZTRDSBYULP-SQQLFYIASA-N
MW434.43 g/mol
LogP2.43
Rot. Bonds5

About (5R,9S)-9-(cyclopropylmethoxymethyl)-2-(5-fluoropyrimidin-2-yl)-7-methyl-2,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid

(5R,9S)-9-(cyclopropylmethoxymethyl)-2-(5-fluoropyrimidin-2-yl)-7-methyl-2,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid (PubChem CID 171692515) has the molecular formula C19H26F4N4O3 and a molecular weight of 434.43 g/mol. Its IUPAC name is (5R,9S)-9-(cyclopropylmethoxymethyl)-2-(5-fluoropyrimidin-2-yl)-7-methyl-2,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5R,9S)-9-(cyclopropylmethoxymethyl)-2-(5-fluoropyrimidin-2-yl)-7-methyl-2,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
PubChem CID171692515
Molecular FormulaC19H26F4N4O3
Molecular Weight434.43 g/mol
Exact Mass434.19
IUPAC Name(5R,9S)-9-(cyclopropylmethoxymethyl)-2-(5-fluoropyrimidin-2-yl)-7-methyl-2,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
SMILESCN1C[C@@H](COCC2CC2)[C@]2(CCN(c3ncc(F)cn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25FN4O.C2HF3O2/c1-21-8-14(10-23-9-13-2-3-13)17(11-21)4-5-22(12-17)16-19-6-15(18)7-20-16;3-2(4,5)1(6)7/h6-7,13-14H,2-5,8-12H2,1H3;(H,6,7)/t14-,17+;/m0./s1
InChIKeyUPKSZTRDSBYULP-SQQLFYIASA-N
XLogP2.43
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.43
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-(Oxolan-3-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118745293
2-(Oxolan-3-ylmethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118745493
Methyl 2-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]-2-methylpropanoate
CID 135382789
(5R,9S)-9-(cyclopropylmethoxymethyl)-2-(5-fluoropyrimidin-2-yl)-7-methyl-2,7-diazaspiro[4.4]nonane
CID 97483315
(4R,5R)-2-(cyclopropylmethyl)-7-(5-fluoropyrimidin-2-yl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane
CID 97483586
(4S,5R)-2-(cyclopropylmethyl)-7-(5-fluoropyrimidin-2-yl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane
CID 97487090
(4S,5S)-2-(cyclopropylmethyl)-7-(5-fluoropyrimidin-2-yl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane
CID 124796738
(5S,9R)-9-(cyclopropylmethoxymethyl)-2-(5-fluoropyrimidin-2-yl)-7-methyl-2,7-diazaspiro[4.4]nonane
CID 124809339
(5S,9S)-9-(cyclopropylmethoxymethyl)-2-(5-fluoropyrimidin-2-yl)-7-methyl-2,7-diazaspiro[4.4]nonane
CID 124809340
1-[4-(Cyclopropylmethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 133142677
(3aR,7aR)-2-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137340040
1-[(3aR,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155824430

Frequently Asked Questions

What is the IUPAC name of (5R,9S)-9-(cyclopropylmethoxymethyl)-2-(5-fluoropyrimidin-2-yl)-7-methyl-2,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
The IUPAC name of (5R,9S)-9-(cyclopropylmethoxymethyl)-2-(5-fluoropyrimidin-2-yl)-7-methyl-2,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid (CID 171692515) is (5R,9S)-9-(cyclopropylmethoxymethyl)-2-(5-fluoropyrimidin-2-yl)-7-methyl-2,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5R,9S)-9-(cyclopropylmethoxymethyl)-2-(5-fluoropyrimidin-2-yl)-7-methyl-2,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5R,9S)-9-(cyclopropylmethoxymethyl)-2-(5-fluoropyrimidin-2-yl)-7-methyl-2,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid is CN1C[C@@H](COCC2CC2)[C@]2(CCN(c3ncc(F)cn3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (5R,9S)-9-(cyclopropylmethoxymethyl)-2-(5-fluoropyrimidin-2-yl)-7-methyl-2,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
The InChIKey is UPKSZTRDSBYULP-SQQLFYIASA-N. The full InChI is InChI=1S/C17H25FN4O.C2HF3O2/c1-21-8-14(10-23-9-13-2-3-13)17(11-21)4-5-22(12-17)16-19-6-15(18)7-20-16;3-2(4,5)1(6)7/h6-7,13-14H,2-5,8-12H2,1H3;(H,6,7)/t14-,17+;/m0./s1.
What are the key properties of (5R,9S)-9-(cyclopropylmethoxymethyl)-2-(5-fluoropyrimidin-2-yl)-7-methyl-2,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
(5R,9S)-9-(cyclopropylmethoxymethyl)-2-(5-fluoropyrimidin-2-yl)-7-methyl-2,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 434.43 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9S)-9-(cyclopropylmethoxymethyl)-2-(5-fluoropyrimidin-2-yl)-7-methyl-2,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171692515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).