2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-1-piperidin-1-ylethanone;2-hydroxypropane-1,2,3-tricarboxylic acid

C25H31FN4O8S — CID 171670816

IUPAC2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-1-piperidin-1-ylethanone;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(CN1C[C@H](c2ccc(F)cc2)[C@@H](c2csnn2)C1)N1CCCCC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C19H23FN4OS.C6H8O7/c20-15-6-4-14(5-7-15)16-10-23(11-17(16)18-13-26-22-21-18)12-19(25)24-8-2-1-3-9-24;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-7,13,16-17H,1-3,8-12H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t16-,17+;/m1./s1
InChIKeyXMLWVPFAYHCAHO-PPPUBMIESA-N
MW566.61 g/mol
LogP1.62
Rot. Bonds9

About 2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-1-piperidin-1-ylethanone;2-hydroxypropane-1,2,3-tricarboxylic acid

2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-1-piperidin-1-ylethanone;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171670816) has the molecular formula C25H31FN4O8S and a molecular weight of 566.61 g/mol. Its IUPAC name is 2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-1-piperidin-1-ylethanone;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-1-piperidin-1-ylethanone;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID171670816
Molecular FormulaC25H31FN4O8S
Molecular Weight566.61 g/mol
Exact Mass566.18
IUPAC Name2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-1-piperidin-1-ylethanone;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(CN1C[C@H](c2ccc(F)cc2)[C@@H](c2csnn2)C1)N1CCCCC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C19H23FN4OS.C6H8O7/c20-15-6-4-14(5-7-15)16-10-23(11-17(16)18-13-26-22-21-18)12-19(25)24-8-2-1-3-9-24;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-7,13,16-17H,1-3,8-12H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t16-,17+;/m1./s1
InChIKeyXMLWVPFAYHCAHO-PPPUBMIESA-N
XLogP1.62
TPSA181.46 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.61
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-1-piperidin-1-ylethanone;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-1-piperidin-1-ylethanone;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171670816) is 2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-1-piperidin-1-ylethanone;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-1-piperidin-1-ylethanone;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-1-piperidin-1-ylethanone;2-hydroxypropane-1,2,3-tricarboxylic acid is O=C(CN1C[C@H](c2ccc(F)cc2)[C@@H](c2csnn2)C1)N1CCCCC1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-1-piperidin-1-ylethanone;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is XMLWVPFAYHCAHO-PPPUBMIESA-N. The full InChI is InChI=1S/C19H23FN4OS.C6H8O7/c20-15-6-4-14(5-7-15)16-10-23(11-17(16)18-13-26-22-21-18)12-19(25)24-8-2-1-3-9-24;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-7,13,16-17H,1-3,8-12H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t16-,17+;/m1./s1.
What are the key properties of 2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-1-piperidin-1-ylethanone;2-hydroxypropane-1,2,3-tricarboxylic acid?
2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-1-piperidin-1-ylethanone;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 566.61 g/mol, XLogP of 1.62, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-1-piperidin-1-ylethanone;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171670816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).