[(3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

C25H28FN5OS — CID 134805728

IUPAC[(3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCc1nc(CN2C[C@H](C(=O)N3CCN(c4ccccn4)CC3)C[C@@H]2c2ccc(F)cc2)cs1
InChIInChI=1S/C25H28FN5OS/c1-18-28-22(17-33-18)16-31-15-20(14-23(31)19-5-7-21(26)8-6-19)25(32)30-12-10-29(11-13-30)24-4-2-3-9-27-24/h2-9,17,20,23H,10-16H2,1H3/t20-,23-/m1/s1
InChIKeyHMMAGTPYEJPSFT-NFBKMPQASA-N
MW465.60 g/mol
LogP3.90
Rot. Bonds5

About [(3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

[(3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (PubChem CID 134805728) has the molecular formula C25H28FN5OS and a molecular weight of 465.60 g/mol. Its IUPAC name is [(3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
PubChem CID134805728
Molecular FormulaC25H28FN5OS
Molecular Weight465.60 g/mol
Exact Mass465.20
IUPAC Name[(3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCc1nc(CN2C[C@H](C(=O)N3CCN(c4ccccn4)CC3)C[C@@H]2c2ccc(F)cc2)cs1
InChIInChI=1S/C25H28FN5OS/c1-18-28-22(17-33-18)16-31-15-20(14-23(31)19-5-7-21(26)8-6-19)25(32)30-12-10-29(11-13-30)24-4-2-3-9-27-24/h2-9,17,20,23H,10-16H2,1H3/t20-,23-/m1/s1
InChIKeyHMMAGTPYEJPSFT-NFBKMPQASA-N
XLogP3.90
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [(3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (CID 134805728) is [(3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [(3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [(3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is Cc1nc(CN2C[C@H](C(=O)N3CCN(c4ccccn4)CC3)C[C@@H]2c2ccc(F)cc2)cs1.
What is the InChIKey of [(3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The InChIKey is HMMAGTPYEJPSFT-NFBKMPQASA-N. The full InChI is InChI=1S/C25H28FN5OS/c1-18-28-22(17-33-18)16-31-15-20(14-23(31)19-5-7-21(26)8-6-19)25(32)30-12-10-29(11-13-30)24-4-2-3-9-27-24/h2-9,17,20,23H,10-16H2,1H3/t20-,23-/m1/s1.
What are the key properties of [(3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
[(3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone has a molecular weight of 465.60 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 134805728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).