(5S)-5-[(4R)-4-[(6S)-6-[4-(5-fluoro-3-methyl-2-pyridinyl)piperazine-1-carbonyl]-5-azaspiro[2.4]heptane-5-carbonyl]-1,3-thiazolidine-3-carbonyl]pyrrolidin-2-one

C26H33FN6O4S — CID 171676887

IUPAC(5S)-5-[(4R)-4-[(6S)-6-[4-(5-fluoro-3-methyl-2-pyridinyl)piperazine-1-carbonyl]-5-azaspiro[2.4]heptane-5-carbonyl]-1,3-thiazolidine-3-carbonyl]pyrrolidin-2-one
SMILESCc1cc(F)cnc1N1CCN(C(=O)[C@@H]2CC3(CC3)CN2C(=O)[C@@H]2CSCN2C(=O)[C@@H]2CCC(=O)N2)CC1
InChIInChI=1S/C26H33FN6O4S/c1-16-10-17(27)12-28-22(16)30-6-8-31(9-7-30)24(36)19-11-26(4-5-26)14-32(19)25(37)20-13-38-15-33(20)23(35)18-2-3-21(34)29-18/h10,12,18-20H,2-9,11,13-15H2,1H3,(H,29,34)/t18-,19-,20-/m0/s1
InChIKeyNSWCMULIOWSESX-UFYCRDLUSA-N
MW544.65 g/mol
LogP0.74
Rot. Bonds4

About (5S)-5-[(4R)-4-[(6S)-6-[4-(5-fluoro-3-methyl-2-pyridinyl)piperazine-1-carbonyl]-5-azaspiro[2.4]heptane-5-carbonyl]-1,3-thiazolidine-3-carbonyl]pyrrolidin-2-one

(5S)-5-[(4R)-4-[(6S)-6-[4-(5-fluoro-3-methyl-2-pyridinyl)piperazine-1-carbonyl]-5-azaspiro[2.4]heptane-5-carbonyl]-1,3-thiazolidine-3-carbonyl]pyrrolidin-2-one (PubChem CID 171676887) has the molecular formula C26H33FN6O4S and a molecular weight of 544.65 g/mol. Its IUPAC name is (5S)-5-[(4R)-4-[(6S)-6-[4-(5-fluoro-3-methyl-2-pyridinyl)piperazine-1-carbonyl]-5-azaspiro[2.4]heptane-5-carbonyl]-1,3-thiazolidine-3-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[(4R)-4-[(6S)-6-[4-(5-fluoro-3-methyl-2-pyridinyl)piperazine-1-carbonyl]-5-azaspiro[2.4]heptane-5-carbonyl]-1,3-thiazolidine-3-carbonyl]pyrrolidin-2-one
PubChem CID171676887
Molecular FormulaC26H33FN6O4S
Molecular Weight544.65 g/mol
Exact Mass544.23
IUPAC Name(5S)-5-[(4R)-4-[(6S)-6-[4-(5-fluoro-3-methyl-2-pyridinyl)piperazine-1-carbonyl]-5-azaspiro[2.4]heptane-5-carbonyl]-1,3-thiazolidine-3-carbonyl]pyrrolidin-2-one
SMILESCc1cc(F)cnc1N1CCN(C(=O)[C@@H]2CC3(CC3)CN2C(=O)[C@@H]2CSCN2C(=O)[C@@H]2CCC(=O)N2)CC1
InChIInChI=1S/C26H33FN6O4S/c1-16-10-17(27)12-28-22(16)30-6-8-31(9-7-30)24(36)19-11-26(4-5-26)14-32(19)25(37)20-13-38-15-33(20)23(35)18-2-3-21(34)29-18/h10,12,18-20H,2-9,11,13-15H2,1H3,(H,29,34)/t18-,19-,20-/m0/s1
InChIKeyNSWCMULIOWSESX-UFYCRDLUSA-N
XLogP0.74
TPSA106.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.65
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5S)-5-[(4R)-4-[(6S)-6-[4-(5-fluoro-3-methyl-2-pyridinyl)piperazine-1-carbonyl]-5-azaspiro[2.4]heptane-5-carbonyl]-1,3-thiazolidine-3-carbonyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(4R)-4-[(6S)-6-[4-(5-fluoro-3-methyl-2-pyridinyl)piperazine-1-carbonyl]-5-azaspiro[2.4]heptane-5-carbonyl]-1,3-thiazolidine-3-carbonyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[(4R)-4-[(6S)-6-[4-(5-fluoro-3-methyl-2-pyridinyl)piperazine-1-carbonyl]-5-azaspiro[2.4]heptane-5-carbonyl]-1,3-thiazolidine-3-carbonyl]pyrrolidin-2-one (CID 171676887) is (5S)-5-[(4R)-4-[(6S)-6-[4-(5-fluoro-3-methyl-2-pyridinyl)piperazine-1-carbonyl]-5-azaspiro[2.4]heptane-5-carbonyl]-1,3-thiazolidine-3-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[(4R)-4-[(6S)-6-[4-(5-fluoro-3-methyl-2-pyridinyl)piperazine-1-carbonyl]-5-azaspiro[2.4]heptane-5-carbonyl]-1,3-thiazolidine-3-carbonyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[(4R)-4-[(6S)-6-[4-(5-fluoro-3-methyl-2-pyridinyl)piperazine-1-carbonyl]-5-azaspiro[2.4]heptane-5-carbonyl]-1,3-thiazolidine-3-carbonyl]pyrrolidin-2-one is Cc1cc(F)cnc1N1CCN(C(=O)[C@@H]2CC3(CC3)CN2C(=O)[C@@H]2CSCN2C(=O)[C@@H]2CCC(=O)N2)CC1.
What is the InChIKey of (5S)-5-[(4R)-4-[(6S)-6-[4-(5-fluoro-3-methyl-2-pyridinyl)piperazine-1-carbonyl]-5-azaspiro[2.4]heptane-5-carbonyl]-1,3-thiazolidine-3-carbonyl]pyrrolidin-2-one?
The InChIKey is NSWCMULIOWSESX-UFYCRDLUSA-N. The full InChI is InChI=1S/C26H33FN6O4S/c1-16-10-17(27)12-28-22(16)30-6-8-31(9-7-30)24(36)19-11-26(4-5-26)14-32(19)25(37)20-13-38-15-33(20)23(35)18-2-3-21(34)29-18/h10,12,18-20H,2-9,11,13-15H2,1H3,(H,29,34)/t18-,19-,20-/m0/s1.
What are the key properties of (5S)-5-[(4R)-4-[(6S)-6-[4-(5-fluoro-3-methyl-2-pyridinyl)piperazine-1-carbonyl]-5-azaspiro[2.4]heptane-5-carbonyl]-1,3-thiazolidine-3-carbonyl]pyrrolidin-2-one?
(5S)-5-[(4R)-4-[(6S)-6-[4-(5-fluoro-3-methyl-2-pyridinyl)piperazine-1-carbonyl]-5-azaspiro[2.4]heptane-5-carbonyl]-1,3-thiazolidine-3-carbonyl]pyrrolidin-2-one has a molecular weight of 544.65 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(4R)-4-[(6S)-6-[4-(5-fluoro-3-methyl-2-pyridinyl)piperazine-1-carbonyl]-5-azaspiro[2.4]heptane-5-carbonyl]-1,3-thiazolidine-3-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 171676887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).