[(4S,5R)-4-(cyclopropylmethoxymethyl)-2-ethyl-2,7-diazaspiro[4.4]nonan-7-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid

C21H29F3N4O4 — CID 155851892

IUPAC[(4S,5R)-4-(cyclopropylmethoxymethyl)-2-ethyl-2,7-diazaspiro[4.4]nonan-7-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCCN1C[C@@H](COCC2CC2)[C@]2(CCN(C(=O)c3ccncn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N4O2.C2HF3O2/c1-2-22-9-16(11-25-10-15-3-4-15)19(12-22)6-8-23(13-19)18(24)17-5-7-20-14-21-17;3-2(4,5)1(6)7/h5,7,14-16H,2-4,6,8-13H2,1H3;(H,6,7)/t16-,19+;/m0./s1
InChIKeyYDCDJNICUMMFQC-ZKKBRJJYSA-N
MW458.48 g/mol
LogP2.32
Rot. Bonds6

About [(4S,5R)-4-(cyclopropylmethoxymethyl)-2-ethyl-2,7-diazaspiro[4.4]nonan-7-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid

[(4S,5R)-4-(cyclopropylmethoxymethyl)-2-ethyl-2,7-diazaspiro[4.4]nonan-7-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155851892) has the molecular formula C21H29F3N4O4 and a molecular weight of 458.48 g/mol. Its IUPAC name is [(4S,5R)-4-(cyclopropylmethoxymethyl)-2-ethyl-2,7-diazaspiro[4.4]nonan-7-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(4S,5R)-4-(cyclopropylmethoxymethyl)-2-ethyl-2,7-diazaspiro[4.4]nonan-7-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155851892
Molecular FormulaC21H29F3N4O4
Molecular Weight458.48 g/mol
Exact Mass458.21
IUPAC Name[(4S,5R)-4-(cyclopropylmethoxymethyl)-2-ethyl-2,7-diazaspiro[4.4]nonan-7-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCCN1C[C@@H](COCC2CC2)[C@]2(CCN(C(=O)c3ccncn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N4O2.C2HF3O2/c1-2-22-9-16(11-25-10-15-3-4-15)19(12-22)6-8-23(13-19)18(24)17-5-7-20-14-21-17;3-2(4,5)1(6)7/h5,7,14-16H,2-4,6,8-13H2,1H3;(H,6,7)/t16-,19+;/m0./s1
InChIKeyYDCDJNICUMMFQC-ZKKBRJJYSA-N
XLogP2.32
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4S)-1-(2-pyrrolidin-1-ylpyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;dihydrochloride
CID 120949256
(3S,4S)-1-(2-pyrrolidin-1-ylpyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120949257
4-{3-[(Cyclopropylmethoxy)methyl]-4,4-difluoropiperidine-1-carbonyl}pyrimidine
CID 124051179
[3-[(2S)-2-(cyclopropylmethoxymethyl)-4,4-difluoropyrrolidin-1-yl]azetidin-1-yl]-pyrimidin-4-ylmethanone
CID 132433861
[3-(Hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-(2-methoxypyrimidin-4-yl)methanone
CID 136565800
[(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155830213
[8-(Cyclopentylmethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155832019
[3-(Cyclopropylmethoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155839422
[(4R,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155844181
[2-(2-Methoxyethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155846649
[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155847017
[(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155847509

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-4-(cyclopropylmethoxymethyl)-2-ethyl-2,7-diazaspiro[4.4]nonan-7-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(4S,5R)-4-(cyclopropylmethoxymethyl)-2-ethyl-2,7-diazaspiro[4.4]nonan-7-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid (CID 155851892) is [(4S,5R)-4-(cyclopropylmethoxymethyl)-2-ethyl-2,7-diazaspiro[4.4]nonan-7-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(4S,5R)-4-(cyclopropylmethoxymethyl)-2-ethyl-2,7-diazaspiro[4.4]nonan-7-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(4S,5R)-4-(cyclopropylmethoxymethyl)-2-ethyl-2,7-diazaspiro[4.4]nonan-7-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid is CCN1C[C@@H](COCC2CC2)[C@]2(CCN(C(=O)c3ccncn3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of [(4S,5R)-4-(cyclopropylmethoxymethyl)-2-ethyl-2,7-diazaspiro[4.4]nonan-7-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is YDCDJNICUMMFQC-ZKKBRJJYSA-N. The full InChI is InChI=1S/C19H28N4O2.C2HF3O2/c1-2-22-9-16(11-25-10-15-3-4-15)19(12-22)6-8-23(13-19)18(24)17-5-7-20-14-21-17;3-2(4,5)1(6)7/h5,7,14-16H,2-4,6,8-13H2,1H3;(H,6,7)/t16-,19+;/m0./s1.
What are the key properties of [(4S,5R)-4-(cyclopropylmethoxymethyl)-2-ethyl-2,7-diazaspiro[4.4]nonan-7-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid?
[(4S,5R)-4-(cyclopropylmethoxymethyl)-2-ethyl-2,7-diazaspiro[4.4]nonan-7-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 458.48 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-4-(cyclopropylmethoxymethyl)-2-ethyl-2,7-diazaspiro[4.4]nonan-7-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155851892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).