[2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-pyridin-2-ylmethanone;2-hydroxypropane-1,2,3-tricarboxylic acid

C25H30F3N5O8 — CID 171670730

IUPAC[2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-pyridin-2-ylmethanone;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCC[C@@H]1C[C@H](C(F)(F)F)n2nc(C3CCCN3C(=O)c3ccccn3)cc2N1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C19H22F3N5O.C6H8O7/c1-2-12-10-16(19(20,21)22)27-17(24-12)11-14(25-27)15-7-5-9-26(15)18(28)13-6-3-4-8-23-13;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-4,6,8,11-12,15-16,24H,2,5,7,9-10H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t12-,15?,16-;/m1./s1
InChIKeyFPXBXLCIJPNADC-WCZBJFBISA-N
MW585.54 g/mol
LogP2.70
Rot. Bonds8

About [2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-pyridin-2-ylmethanone;2-hydroxypropane-1,2,3-tricarboxylic acid

[2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-pyridin-2-ylmethanone;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171670730) has the molecular formula C25H30F3N5O8 and a molecular weight of 585.54 g/mol. Its IUPAC name is [2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-pyridin-2-ylmethanone;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name[2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-pyridin-2-ylmethanone;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID171670730
Molecular FormulaC25H30F3N5O8
Molecular Weight585.54 g/mol
Exact Mass585.20
IUPAC Name[2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-pyridin-2-ylmethanone;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCC[C@@H]1C[C@H](C(F)(F)F)n2nc(C3CCCN3C(=O)c3ccccn3)cc2N1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C19H22F3N5O.C6H8O7/c1-2-12-10-16(19(20,21)22)27-17(24-12)11-14(25-27)15-7-5-9-26(15)18(28)13-6-3-4-8-23-13;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-4,6,8,11-12,15-16,24H,2,5,7,9-10H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t12-,15?,16-;/m1./s1
InChIKeyFPXBXLCIJPNADC-WCZBJFBISA-N
XLogP2.70
TPSA195.18 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.54
LogP ≤ 52.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze [2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-pyridin-2-ylmethanone;2-hydroxypropane-1,2,3-tricarboxylic acid with MolForge

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Related Compounds

2-hydroxypropane-1,2,3-tricarboxylic acid;[2-[(5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 171670752
[(2S)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 136734873
[(2R)-2-[(5S,7R)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 136886451
[(2R)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 136892558
1-[2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-(oxolan-2-yl)ethanone;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171670749
(5-ethyl-1,2-oxazol-3-yl)-[(2R)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 136735047
1-[2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]butan-1-one
CID 136760485
[(2R)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 136820989
[(2S)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 136892543
cyclopropyl-[2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 136760487
(1,3-dimethylpyrazol-4-yl)-[(2S)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 136734871
[(2S)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-4-pyridinyl)methanone
CID 136892469

Frequently Asked Questions

What is the IUPAC name of [2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-pyridin-2-ylmethanone;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of [2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-pyridin-2-ylmethanone;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171670730) is [2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-pyridin-2-ylmethanone;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for [2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-pyridin-2-ylmethanone;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for [2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-pyridin-2-ylmethanone;2-hydroxypropane-1,2,3-tricarboxylic acid is CC[C@@H]1C[C@H](C(F)(F)F)n2nc(C3CCCN3C(=O)c3ccccn3)cc2N1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of [2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-pyridin-2-ylmethanone;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is FPXBXLCIJPNADC-WCZBJFBISA-N. The full InChI is InChI=1S/C19H22F3N5O.C6H8O7/c1-2-12-10-16(19(20,21)22)27-17(24-12)11-14(25-27)15-7-5-9-26(15)18(28)13-6-3-4-8-23-13;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-4,6,8,11-12,15-16,24H,2,5,7,9-10H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t12-,15?,16-;/m1./s1.
What are the key properties of [2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-pyridin-2-ylmethanone;2-hydroxypropane-1,2,3-tricarboxylic acid?
[2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-pyridin-2-ylmethanone;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 585.54 g/mol, XLogP of 2.70, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-pyridin-2-ylmethanone;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171670730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).