(3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-1-ium-3-carboxamide

C35H36FN8O2S+ — CID 133107896

IUPAC(3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-1-ium-3-carboxamide
SMILESCS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CC[NH+](CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIInChI=1S/C35H35FN8O2S/c1-47-35(34(46)39-27-9-12-30-29(21-27)32(41-40-30)24-3-7-26(36)8-4-24)13-16-42(23-35)22-31(45)44-19-17-43(18-20-44)28-10-5-25(6-11-28)33-37-14-2-15-38-33/h2-12,14-15,21H,13,16-20,22-23H2,1H3,(H,39,46)(H,40,41)/p+1/t35-/m0/s1
InChIKeyMRHUCFAJTNKMCG-DHUJRADRSA-O
MW651.79 g/mol
LogP3.50
Rot. Bonds8

About (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-1-ium-3-carboxamide

(3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-1-ium-3-carboxamide (PubChem CID 133107896) has the molecular formula C35H36FN8O2S+ and a molecular weight of 651.79 g/mol. Its IUPAC name is (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-1-ium-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-1-ium-3-carboxamide
PubChem CID133107896
Molecular FormulaC35H36FN8O2S+
Molecular Weight651.79 g/mol
Exact Mass651.27
IUPAC Name(3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-1-ium-3-carboxamide
SMILESCS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CC[NH+](CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIInChI=1S/C35H35FN8O2S/c1-47-35(34(46)39-27-9-12-30-29(21-27)32(41-40-30)24-3-7-26(36)8-4-24)13-16-42(23-35)22-31(45)44-19-17-43(18-20-44)28-10-5-25(6-11-28)33-37-14-2-15-38-33/h2-12,14-15,21H,13,16-20,22-23H2,1H3,(H,39,46)(H,40,41)/p+1/t35-/m0/s1
InChIKeyMRHUCFAJTNKMCG-DHUJRADRSA-O
XLogP3.50
TPSA111.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.79
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-1-ium-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-1-ium-3-carboxamide?
The IUPAC name of (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-1-ium-3-carboxamide (CID 133107896) is (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-1-ium-3-carboxamide.
What is the SMILES notation for (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-1-ium-3-carboxamide?
The canonical SMILES for (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-1-ium-3-carboxamide is CS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CC[NH+](CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1.
What is the InChIKey of (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-1-ium-3-carboxamide?
The InChIKey is MRHUCFAJTNKMCG-DHUJRADRSA-O. The full InChI is InChI=1S/C35H35FN8O2S/c1-47-35(34(46)39-27-9-12-30-29(21-27)32(41-40-30)24-3-7-26(36)8-4-24)13-16-42(23-35)22-31(45)44-19-17-43(18-20-44)28-10-5-25(6-11-28)33-37-14-2-15-38-33/h2-12,14-15,21H,13,16-20,22-23H2,1H3,(H,39,46)(H,40,41)/p+1/t35-/m0/s1.
What are the key properties of (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-1-ium-3-carboxamide?
(3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-1-ium-3-carboxamide has a molecular weight of 651.79 g/mol, XLogP of 3.50, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-1-ium-3-carboxamide is sourced from PubChem (CID 133107896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).