[(3S)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone

C23H27F2N3O — CID 25376236

IUPAC[(3S)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
SMILESCc1ccc(C(=O)N2CC[C@@H](C3CCN(Cc4cccc(F)c4F)CC3)C2)cn1
InChIInChI=1S/C23H27F2N3O/c1-16-5-6-18(13-26-16)23(29)28-12-9-19(15-28)17-7-10-27(11-8-17)14-20-3-2-4-21(24)22(20)25/h2-6,13,17,19H,7-12,14-15H2,1H3/t19-/m1/s1
InChIKeyYWQKSXWBVNZBLM-LJQANCHMSA-N
MW399.49 g/mol
LogP4.04
Rot. Bonds4

About [(3S)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone

[(3S)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone (PubChem CID 25376236) has the molecular formula C23H27F2N3O and a molecular weight of 399.49 g/mol. Its IUPAC name is [(3S)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(3S)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
PubChem CID25376236
Molecular FormulaC23H27F2N3O
Molecular Weight399.49 g/mol
Exact Mass399.21
IUPAC Name[(3S)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
SMILESCc1ccc(C(=O)N2CC[C@@H](C3CCN(Cc4cccc(F)c4F)CC3)C2)cn1
InChIInChI=1S/C23H27F2N3O/c1-16-5-6-18(13-26-16)23(29)28-12-9-19(15-28)17-7-10-27(11-8-17)14-20-3-2-4-21(24)22(20)25/h2-6,13,17,19H,7-12,14-15H2,1H3/t19-/m1/s1
InChIKeyYWQKSXWBVNZBLM-LJQANCHMSA-N
XLogP4.04
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 45180036
cyclopentyl-[(3S)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]methanone
CID 42307382
[(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(5-ethyl-1,3-oxazol-4-yl)methanone
CID 42341549
N-[2-[(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 42214232
[(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(4-hydroxycyclohexyl)methanone
CID 42304355
3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-N-prop-2-enylpyrrolidine-1-carboxamide
CID 45202534
(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-N-prop-2-enylpyrrolidine-1-carboxamide
CID 25376872
methyl 5-[(3S)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-5-oxopentanoate
CID 25490723
1-[(2,3-difluorophenyl)methyl]-4-[1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]piperidine
CID 45212930
1-[(2,3-difluorophenyl)methyl]-4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]piperidine
CID 42392649
(6-methyl-3-pyridinyl)-(3-methylpyrrolidin-1-yl)methanone
CID 144534976
[(5aS,9aR)-1,2,3,4,5,5a,6,8,9,9a-decahydropyrido[4,3-b]azepin-7-yl]-(6-methyl-3-pyridinyl)methanone
CID 110124578

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone?
The IUPAC name of [(3S)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone (CID 25376236) is [(3S)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone.
What is the SMILES notation for [(3S)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone?
The canonical SMILES for [(3S)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone is Cc1ccc(C(=O)N2CC[C@@H](C3CCN(Cc4cccc(F)c4F)CC3)C2)cn1.
What is the InChIKey of [(3S)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone?
The InChIKey is YWQKSXWBVNZBLM-LJQANCHMSA-N. The full InChI is InChI=1S/C23H27F2N3O/c1-16-5-6-18(13-26-16)23(29)28-12-9-19(15-28)17-7-10-27(11-8-17)14-20-3-2-4-21(24)22(20)25/h2-6,13,17,19H,7-12,14-15H2,1H3/t19-/m1/s1.
What are the key properties of [(3S)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone?
[(3S)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone has a molecular weight of 399.49 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone is sourced from PubChem (CID 25376236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).