(3-hydroxypyrrolidin-1-yl)-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-2H-pyrrol-5-yl]methanone

C21H26F3N5O2 — CID 58486564

IUPAC(3-hydroxypyrrolidin-1-yl)-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-2H-pyrrol-5-yl]methanone
SMILESC[C@@H]1CN(CC2=CCN=C2C(=O)N2CCC(O)C2)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C21H26F3N5O2/c1-14-11-27(8-9-29(14)18-3-2-16(10-26-18)21(22,23)24)12-15-4-6-25-19(15)20(31)28-7-5-17(30)13-28/h2-4,10,14,17,30H,5-9,11-13H2,1H3/t14-,17?/m1/s1
InChIKeyQLGPYCDYYJQBTC-XPCCGILXSA-N
MW437.47 g/mol
LogP1.59
Rot. Bonds4

About (3-hydroxypyrrolidin-1-yl)-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-2H-pyrrol-5-yl]methanone

(3-hydroxypyrrolidin-1-yl)-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-2H-pyrrol-5-yl]methanone (PubChem CID 58486564) has the molecular formula C21H26F3N5O2 and a molecular weight of 437.47 g/mol. Its IUPAC name is (3-hydroxypyrrolidin-1-yl)-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-2H-pyrrol-5-yl]methanone.

Molecular Properties

Compound Name(3-hydroxypyrrolidin-1-yl)-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-2H-pyrrol-5-yl]methanone
PubChem CID58486564
Molecular FormulaC21H26F3N5O2
Molecular Weight437.47 g/mol
Exact Mass437.20
IUPAC Name(3-hydroxypyrrolidin-1-yl)-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-2H-pyrrol-5-yl]methanone
SMILESC[C@@H]1CN(CC2=CCN=C2C(=O)N2CCC(O)C2)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C21H26F3N5O2/c1-14-11-27(8-9-29(14)18-3-2-16(10-26-18)21(22,23)24)12-15-4-6-25-19(15)20(31)28-7-5-17(30)13-28/h2-4,10,14,17,30H,5-9,11-13H2,1H3/t14-,17?/m1/s1
InChIKeyQLGPYCDYYJQBTC-XPCCGILXSA-N
XLogP1.59
TPSA72.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3-hydroxypyrrolidin-1-yl)-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-2H-pyrrol-5-yl]methanone with MolForge

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Related Compounds

Org-13011
CID 9907401
4-Oxo-4-{4-[3-(trifluoromethyl)pyridin-2-yl]piperazino}butanoic acid
CID 2741588
2,2-Dimethyl-1-{4-[3-(trifluoromethyl)pyridin-2-yl]piperazino}propan-1-one
CID 2741559
[1-[5-(Trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate
CID 89487397
[1-[5-(Trifluoromethyl)pyridin-2-yl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
CID 89487833
[1-[5-(Trifluoromethyl)pyridin-2-yl]azetidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate
CID 89487916
[1-[3-(Trifluoromethyl)pyridin-2-yl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
CID 89488489
6-[4-[3-(6-fluoro-4-oxo-3H-quinazolin-2-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 162370451
6-[4-[3-(5-fluoro-4-oxo-3H-quinazolin-2-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 162370452
6-[(3S)-4-[3-(5,6-difluoro-4-oxo-4aH-quinazolin-2-yl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 162370462
(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 44461816
2,2-Dimethyl-1-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]propan-1-one
CID 2741814

Frequently Asked Questions

What is the IUPAC name of (3-hydroxypyrrolidin-1-yl)-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-2H-pyrrol-5-yl]methanone?
The IUPAC name of (3-hydroxypyrrolidin-1-yl)-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-2H-pyrrol-5-yl]methanone (CID 58486564) is (3-hydroxypyrrolidin-1-yl)-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-2H-pyrrol-5-yl]methanone.
What is the SMILES notation for (3-hydroxypyrrolidin-1-yl)-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-2H-pyrrol-5-yl]methanone?
The canonical SMILES for (3-hydroxypyrrolidin-1-yl)-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-2H-pyrrol-5-yl]methanone is C[C@@H]1CN(CC2=CCN=C2C(=O)N2CCC(O)C2)CCN1c1ccc(C(F)(F)F)cn1.
What is the InChIKey of (3-hydroxypyrrolidin-1-yl)-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-2H-pyrrol-5-yl]methanone?
The InChIKey is QLGPYCDYYJQBTC-XPCCGILXSA-N. The full InChI is InChI=1S/C21H26F3N5O2/c1-14-11-27(8-9-29(14)18-3-2-16(10-26-18)21(22,23)24)12-15-4-6-25-19(15)20(31)28-7-5-17(30)13-28/h2-4,10,14,17,30H,5-9,11-13H2,1H3/t14-,17?/m1/s1.
What are the key properties of (3-hydroxypyrrolidin-1-yl)-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-2H-pyrrol-5-yl]methanone?
(3-hydroxypyrrolidin-1-yl)-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-2H-pyrrol-5-yl]methanone has a molecular weight of 437.47 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxypyrrolidin-1-yl)-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-2H-pyrrol-5-yl]methanone is sourced from PubChem (CID 58486564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).