4-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one

C19H21F2N3O — CID 92568114

IUPAC4-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one
SMILESO=c1cc([C@H]2CCCN(Cc3ccc(F)c(F)c3)C2)n2c(n1)CCC2
InChIInChI=1S/C19H21F2N3O/c20-15-6-5-13(9-16(15)21)11-23-7-1-3-14(12-23)17-10-19(25)22-18-4-2-8-24(17)18/h5-6,9-10,14H,1-4,7-8,11-12H2/t14-/m0/s1
InChIKeyNGASSBVANIMHSZ-AWEZNQCLSA-N
MW345.39 g/mol
LogP2.85
Rot. Bonds3

About 4-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one

4-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one (PubChem CID 92568114) has the molecular formula C19H21F2N3O and a molecular weight of 345.39 g/mol. Its IUPAC name is 4-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one.

Molecular Properties

Compound Name4-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one
PubChem CID92568114
Molecular FormulaC19H21F2N3O
Molecular Weight345.39 g/mol
Exact Mass345.17
IUPAC Name4-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one
SMILESO=c1cc([C@H]2CCCN(Cc3ccc(F)c(F)c3)C2)n2c(n1)CCC2
InChIInChI=1S/C19H21F2N3O/c20-15-6-5-13(9-16(15)21)11-23-7-1-3-14(12-23)17-10-19(25)22-18-4-2-8-24(17)18/h5-6,9-10,14H,1-4,7-8,11-12H2/t14-/m0/s1
InChIKeyNGASSBVANIMHSZ-AWEZNQCLSA-N
XLogP2.85
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-4-methyl-1H-pyrimidin-6-one
CID 136860350
2-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]pyrazine
CID 95829511
1-[(3,4-difluorophenyl)methyl]-3-(1H-pyrazol-5-yl)piperidine
CID 45200707
3-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 110225359
4-[(3S)-1-[(3R)-1-methyl-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one
CID 92607741
2-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728410
4-[(3R)-1-[(3S)-1,1-dioxothiolane-3-carbonyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one
CID 92567657
7-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-N,2-dimethylpyrazolo[1,5-a]pyrimidin-3-amine
CID 175378504
3-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 71942908
3-[1-[(6-chloro-5-fluoro-3-pyridinyl)methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 122154645
2-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796228
N-cyclopropyl-3-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-1,2-oxazole-5-carboxamide
CID 92568130

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one?
The IUPAC name of 4-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one (CID 92568114) is 4-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one.
What is the SMILES notation for 4-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one?
The canonical SMILES for 4-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one is O=c1cc([C@H]2CCCN(Cc3ccc(F)c(F)c3)C2)n2c(n1)CCC2.
What is the InChIKey of 4-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one?
The InChIKey is NGASSBVANIMHSZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21F2N3O/c20-15-6-5-13(9-16(15)21)11-23-7-1-3-14(12-23)17-10-19(25)22-18-4-2-8-24(17)18/h5-6,9-10,14H,1-4,7-8,11-12H2/t14-/m0/s1.
What are the key properties of 4-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one?
4-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one has a molecular weight of 345.39 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one is sourced from PubChem (CID 92568114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).