4,4-difluoro-1-[(1,3,4-trimethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl)methyl]pyrrolidine-2-carboxylic acid

C16H23F2N3O2 — CID 130218212

IUPAC4,4-difluoro-1-[(1,3,4-trimethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESCC1=NC(C)C(C)=C2CC(CN3CC(F)(F)CC3C(=O)O)CN12
InChIInChI=1S/C16H23F2N3O2/c1-9-10(2)19-11(3)21-7-12(4-13(9)21)6-20-8-16(17,18)5-14(20)15(22)23/h10,12,14H,4-8H2,1-3H3,(H,22,23)
InChIKeyHQAFYURLRHHUTG-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.20
Rot. Bonds3

About 4,4-difluoro-1-[(1,3,4-trimethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl)methyl]pyrrolidine-2-carboxylic acid

4,4-difluoro-1-[(1,3,4-trimethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 130218212) has the molecular formula C16H23F2N3O2 and a molecular weight of 327.38 g/mol. Its IUPAC name is 4,4-difluoro-1-[(1,3,4-trimethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4,4-difluoro-1-[(1,3,4-trimethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID130218212
Molecular FormulaC16H23F2N3O2
Molecular Weight327.38 g/mol
Exact Mass327.18
IUPAC Name4,4-difluoro-1-[(1,3,4-trimethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESCC1=NC(C)C(C)=C2CC(CN3CC(F)(F)CC3C(=O)O)CN12
InChIInChI=1S/C16H23F2N3O2/c1-9-10(2)19-11(3)21-7-12(4-13(9)21)6-20-8-16(17,18)5-14(20)15(22)23/h10,12,14H,4-8H2,1-3H3,(H,22,23)
InChIKeyHQAFYURLRHHUTG-UHFFFAOYSA-N
XLogP2.20
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4,4-difluoro-1-[(1,3,4-trimethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl)methyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S)-1-[[(3S)-1,3,4-trimethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]pyrrolidine-2-carboxylic acid
CID 130218282
[(3S,6S)-1,3,4-trimethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanol
CID 130218583
2-[methyl-[(1,3,4-trimethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl)methyl]amino]acetic acid
CID 130218244
2-[(3S,6S)-1,3,4-trimethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]acetonitrile
CID 130218698
(3S,6S)-1,3,4-trimethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-ol
CID 130219048
2-[2-hydroxyethyl-[(3S)-1,3,4-trimethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]amino]ethanol
CID 126757009
1,3,4-trimethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-6-carbonitrile
CID 130218065
(3S,4aR,6S)-6-[[(2S)-2-carboxy-4,4-difluoropyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 162548477
(3S,6R)-1,3,4-trimethyl-6-(2H-tetrazol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine
CID 130218741
(2R)-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-4,4-difluoropyrrolidine-2-carboxylic acid
CID 166288625
(4R,8S)-2-[(4-methoxyphenyl)methyl]-6,8,9-trimethyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-4-carboxylic acid
CID 130218679
(2S)-4,4-difluoro-1-iodopyrrolidine-2-carboxylic acid
CID 146299858

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-[(1,3,4-trimethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 4,4-difluoro-1-[(1,3,4-trimethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl)methyl]pyrrolidine-2-carboxylic acid (CID 130218212) is 4,4-difluoro-1-[(1,3,4-trimethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4,4-difluoro-1-[(1,3,4-trimethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4,4-difluoro-1-[(1,3,4-trimethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl)methyl]pyrrolidine-2-carboxylic acid is CC1=NC(C)C(C)=C2CC(CN3CC(F)(F)CC3C(=O)O)CN12.
What is the InChIKey of 4,4-difluoro-1-[(1,3,4-trimethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HQAFYURLRHHUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N3O2/c1-9-10(2)19-11(3)21-7-12(4-13(9)21)6-20-8-16(17,18)5-14(20)15(22)23/h10,12,14H,4-8H2,1-3H3,(H,22,23).
What are the key properties of 4,4-difluoro-1-[(1,3,4-trimethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl)methyl]pyrrolidine-2-carboxylic acid?
4,4-difluoro-1-[(1,3,4-trimethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 327.38 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-[(1,3,4-trimethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 130218212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).