(5S)-1-[1-(4-fluorophenyl)indazol-5-yl]-3-methyl-5-phenylpyrrolidin-2-one;4-methyl-1,3-thiazole-5-carboxamide;molecular hydrogen

C29H28FN5O2S — CID 155714144

IUPAC(5S)-1-[1-(4-fluorophenyl)indazol-5-yl]-3-methyl-5-phenylpyrrolidin-2-one;4-methyl-1,3-thiazole-5-carboxamide;molecular hydrogen
SMILESCC1C[C@@H](c2ccccc2)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C1=O.Cc1ncsc1C(N)=O.[H][H]
InChIInChI=1S/C24H20FN3O.C5H6N2OS.H2/c1-16-13-23(17-5-3-2-4-6-17)27(24(16)29)21-11-12-22-18(14-21)15-26-28(22)20-9-7-19(25)8-10-20;1-3-4(5(6)8)9-2-7-3;/h2-12,14-16,23H,13H2,1H3;2H,1H3,(H2,6,8);1H/t16?,23-;;/m0../s1
InChIKeyWJPNFLYVRPMZLQ-LQWBJYKBSA-N
MW529.64 g/mol
LogP6.08
Rot. Bonds4

About (5S)-1-[1-(4-fluorophenyl)indazol-5-yl]-3-methyl-5-phenylpyrrolidin-2-one;4-methyl-1,3-thiazole-5-carboxamide;molecular hydrogen

(5S)-1-[1-(4-fluorophenyl)indazol-5-yl]-3-methyl-5-phenylpyrrolidin-2-one;4-methyl-1,3-thiazole-5-carboxamide;molecular hydrogen (PubChem CID 155714144) has the molecular formula C29H28FN5O2S and a molecular weight of 529.64 g/mol. Its IUPAC name is (5S)-1-[1-(4-fluorophenyl)indazol-5-yl]-3-methyl-5-phenylpyrrolidin-2-one;4-methyl-1,3-thiazole-5-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name(5S)-1-[1-(4-fluorophenyl)indazol-5-yl]-3-methyl-5-phenylpyrrolidin-2-one;4-methyl-1,3-thiazole-5-carboxamide;molecular hydrogen
PubChem CID155714144
Molecular FormulaC29H28FN5O2S
Molecular Weight529.64 g/mol
Exact Mass529.19
IUPAC Name(5S)-1-[1-(4-fluorophenyl)indazol-5-yl]-3-methyl-5-phenylpyrrolidin-2-one;4-methyl-1,3-thiazole-5-carboxamide;molecular hydrogen
SMILESCC1C[C@@H](c2ccccc2)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C1=O.Cc1ncsc1C(N)=O.[H][H]
InChIInChI=1S/C24H20FN3O.C5H6N2OS.H2/c1-16-13-23(17-5-3-2-4-6-17)27(24(16)29)21-11-12-22-18(14-21)15-26-28(22)20-9-7-19(25)8-10-20;1-3-4(5(6)8)9-2-7-3;/h2-12,14-16,23H,13H2,1H3;2H,1H3,(H2,6,8);1H/t16?,23-;;/m0../s1
InChIKeyWJPNFLYVRPMZLQ-LQWBJYKBSA-N
XLogP6.08
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.64
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-[1-(4-fluorophenyl)indazol-5-yl]-3-methyl-5-phenylpyrrolidin-2-one;4-methyl-1,3-thiazole-5-carboxamide;molecular hydrogen?
The IUPAC name of (5S)-1-[1-(4-fluorophenyl)indazol-5-yl]-3-methyl-5-phenylpyrrolidin-2-one;4-methyl-1,3-thiazole-5-carboxamide;molecular hydrogen (CID 155714144) is (5S)-1-[1-(4-fluorophenyl)indazol-5-yl]-3-methyl-5-phenylpyrrolidin-2-one;4-methyl-1,3-thiazole-5-carboxamide;molecular hydrogen.
What is the SMILES notation for (5S)-1-[1-(4-fluorophenyl)indazol-5-yl]-3-methyl-5-phenylpyrrolidin-2-one;4-methyl-1,3-thiazole-5-carboxamide;molecular hydrogen?
The canonical SMILES for (5S)-1-[1-(4-fluorophenyl)indazol-5-yl]-3-methyl-5-phenylpyrrolidin-2-one;4-methyl-1,3-thiazole-5-carboxamide;molecular hydrogen is CC1C[C@@H](c2ccccc2)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C1=O.Cc1ncsc1C(N)=O.[H][H].
What is the InChIKey of (5S)-1-[1-(4-fluorophenyl)indazol-5-yl]-3-methyl-5-phenylpyrrolidin-2-one;4-methyl-1,3-thiazole-5-carboxamide;molecular hydrogen?
The InChIKey is WJPNFLYVRPMZLQ-LQWBJYKBSA-N. The full InChI is InChI=1S/C24H20FN3O.C5H6N2OS.H2/c1-16-13-23(17-5-3-2-4-6-17)27(24(16)29)21-11-12-22-18(14-21)15-26-28(22)20-9-7-19(25)8-10-20;1-3-4(5(6)8)9-2-7-3;/h2-12,14-16,23H,13H2,1H3;2H,1H3,(H2,6,8);1H/t16?,23-;;/m0../s1.
What are the key properties of (5S)-1-[1-(4-fluorophenyl)indazol-5-yl]-3-methyl-5-phenylpyrrolidin-2-one;4-methyl-1,3-thiazole-5-carboxamide;molecular hydrogen?
(5S)-1-[1-(4-fluorophenyl)indazol-5-yl]-3-methyl-5-phenylpyrrolidin-2-one;4-methyl-1,3-thiazole-5-carboxamide;molecular hydrogen has a molecular weight of 529.64 g/mol, XLogP of 6.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[1-(4-fluorophenyl)indazol-5-yl]-3-methyl-5-phenylpyrrolidin-2-one;4-methyl-1,3-thiazole-5-carboxamide;molecular hydrogen is sourced from PubChem (CID 155714144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).