(5S)-1-[4-[4-(3,5-dicyclopropyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-5-(hydroxymethyl)pyrrolidin-2-one

C27H31FN4O3 — CID 71252866

IUPAC(5S)-1-[4-[4-(3,5-dicyclopropyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-5-(hydroxymethyl)pyrrolidin-2-one
SMILESO=C(c1ccc(N2C(=O)CC[C@H]2CO)cc1F)N1CCN(c2ncc(C3CC3)cc2C2CC2)CC1
InChIInChI=1S/C27H31FN4O3/c28-24-14-20(32-21(16-33)6-8-25(32)34)5-7-22(24)27(35)31-11-9-30(10-12-31)26-23(18-3-4-18)13-19(15-29-26)17-1-2-17/h5,7,13-15,17-18,21,33H,1-4,6,8-12,16H2/t21-/m0/s1
InChIKeyPCCSRDBJSFKWFS-NRFANRHFSA-N
MW478.57 g/mol
LogP3.43
Rot. Bonds6

About (5S)-1-[4-[4-(3,5-dicyclopropyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-5-(hydroxymethyl)pyrrolidin-2-one

(5S)-1-[4-[4-(3,5-dicyclopropyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-5-(hydroxymethyl)pyrrolidin-2-one (PubChem CID 71252866) has the molecular formula C27H31FN4O3 and a molecular weight of 478.57 g/mol. Its IUPAC name is (5S)-1-[4-[4-(3,5-dicyclopropyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-5-(hydroxymethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-1-[4-[4-(3,5-dicyclopropyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-5-(hydroxymethyl)pyrrolidin-2-one
PubChem CID71252866
Molecular FormulaC27H31FN4O3
Molecular Weight478.57 g/mol
Exact Mass478.24
IUPAC Name(5S)-1-[4-[4-(3,5-dicyclopropyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-5-(hydroxymethyl)pyrrolidin-2-one
SMILESO=C(c1ccc(N2C(=O)CC[C@H]2CO)cc1F)N1CCN(c2ncc(C3CC3)cc2C2CC2)CC1
InChIInChI=1S/C27H31FN4O3/c28-24-14-20(32-21(16-33)6-8-25(32)34)5-7-22(24)27(35)31-11-9-30(10-12-31)26-23(18-3-4-18)13-19(15-29-26)17-1-2-17/h5,7,13-15,17-18,21,33H,1-4,6,8-12,16H2/t21-/m0/s1
InChIKeyPCCSRDBJSFKWFS-NRFANRHFSA-N
XLogP3.43
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-3-[4-[4-(3,5-dicyclopropyl-2-pyridinyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]-4-ethyl-1,3-oxazolidin-2-one
CID 67381179
1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3,5-difluorophenyl]-5-(hydroxymethyl)pyrrolidin-2-one
CID 71252546
(4R)-3-[4-[4-(3-cyclopropyl-5-methyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-4-methyl-1,3-oxazolidin-2-one
CID 58484736
3-[4-[4-[3-cyclopropyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3-fluorophenyl]-4-methyl-1,3-oxazolidin-2-one;hydrochloride
CID 67381361
1-[5-[4-(3,5-dicyclopropyl-2-pyridinyl)piperazine-1-carbonyl]-6-methyl-2-pyridinyl]pyrrolidin-2-one
CID 71252643
3-[4-[4-(5-cyclopropyl-3-methyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]pyrrolidin-2-one
CID 141370863
3-[4-[4-(5-cyclopropyl-3-methyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]-4-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 67381372
3-[4-[4-(5-cyclopropyl-3-methyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]pyrrolidin-2-one;hydrochloride
CID 141370862
1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-5-methylimidazolidine-2,4-dione
CID 71252581
[3-[4-[4-(3,5-dicyclopropyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]-2-oxo-1,3-oxazolidin-4-yl]methyl benzoate
CID 67380711
3-[4-[4-(5-cyclopropyl-3-methyl-2-pyridinyl)piperazine-1-carbonyl]-3-methylphenyl]-1,3-oxazolidin-2-one
CID 58484534
3-[5-[4-(3,5-dicyclopropyl-2-pyridinyl)piperazine-1-carbonyl]-4-methyl-2-pyridinyl]-1,3-oxazolidin-2-one
CID 58484810

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[4-[4-(3,5-dicyclopropyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-5-(hydroxymethyl)pyrrolidin-2-one?
The IUPAC name of (5S)-1-[4-[4-(3,5-dicyclopropyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-5-(hydroxymethyl)pyrrolidin-2-one (CID 71252866) is (5S)-1-[4-[4-(3,5-dicyclopropyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-5-(hydroxymethyl)pyrrolidin-2-one.
What is the SMILES notation for (5S)-1-[4-[4-(3,5-dicyclopropyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-5-(hydroxymethyl)pyrrolidin-2-one?
The canonical SMILES for (5S)-1-[4-[4-(3,5-dicyclopropyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-5-(hydroxymethyl)pyrrolidin-2-one is O=C(c1ccc(N2C(=O)CC[C@H]2CO)cc1F)N1CCN(c2ncc(C3CC3)cc2C2CC2)CC1.
What is the InChIKey of (5S)-1-[4-[4-(3,5-dicyclopropyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-5-(hydroxymethyl)pyrrolidin-2-one?
The InChIKey is PCCSRDBJSFKWFS-NRFANRHFSA-N. The full InChI is InChI=1S/C27H31FN4O3/c28-24-14-20(32-21(16-33)6-8-25(32)34)5-7-22(24)27(35)31-11-9-30(10-12-31)26-23(18-3-4-18)13-19(15-29-26)17-1-2-17/h5,7,13-15,17-18,21,33H,1-4,6,8-12,16H2/t21-/m0/s1.
What are the key properties of (5S)-1-[4-[4-(3,5-dicyclopropyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-5-(hydroxymethyl)pyrrolidin-2-one?
(5S)-1-[4-[4-(3,5-dicyclopropyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-5-(hydroxymethyl)pyrrolidin-2-one has a molecular weight of 478.57 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[4-[4-(3,5-dicyclopropyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-5-(hydroxymethyl)pyrrolidin-2-one is sourced from PubChem (CID 71252866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).