(3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[1-(5-pyrimidin-2-yl-2-pyridinyl)piperidin-4-yl]ethyl]pyrrolidine-3-carboxamide

C35H35FN8O2S — CID 51347747

IUPAC(3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[1-(5-pyrimidin-2-yl-2-pyridinyl)piperidin-4-yl]ethyl]pyrrolidine-3-carboxamide
SMILESCS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)C2CCN(c3ccc(-c4ncccn4)cn3)CC2)C1
InChIInChI=1S/C35H35FN8O2S/c1-47-35(34(46)40-27-8-9-29-28(19-27)32(42-41-29)24-3-6-26(36)7-4-24)13-18-43(22-35)21-30(45)23-11-16-44(17-12-23)31-10-5-25(20-39-31)33-37-14-2-15-38-33/h2-10,14-15,19-20,23H,11-13,16-18,21-22H2,1H3,(H,40,46)(H,41,42)/t35-/m0/s1
InChIKeyOXCRVEZLBCDVLI-DHUJRADRSA-N
MW650.78 g/mol
LogP5.45
Rot. Bonds9

About (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[1-(5-pyrimidin-2-yl-2-pyridinyl)piperidin-4-yl]ethyl]pyrrolidine-3-carboxamide

(3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[1-(5-pyrimidin-2-yl-2-pyridinyl)piperidin-4-yl]ethyl]pyrrolidine-3-carboxamide (PubChem CID 51347747) has the molecular formula C35H35FN8O2S and a molecular weight of 650.78 g/mol. Its IUPAC name is (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[1-(5-pyrimidin-2-yl-2-pyridinyl)piperidin-4-yl]ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[1-(5-pyrimidin-2-yl-2-pyridinyl)piperidin-4-yl]ethyl]pyrrolidine-3-carboxamide
PubChem CID51347747
Molecular FormulaC35H35FN8O2S
Molecular Weight650.78 g/mol
Exact Mass650.26
IUPAC Name(3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[1-(5-pyrimidin-2-yl-2-pyridinyl)piperidin-4-yl]ethyl]pyrrolidine-3-carboxamide
SMILESCS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)C2CCN(c3ccc(-c4ncccn4)cn3)CC2)C1
InChIInChI=1S/C35H35FN8O2S/c1-47-35(34(46)40-27-8-9-29-28(19-27)32(42-41-29)24-3-6-26(36)7-4-24)13-18-43(22-35)21-30(45)23-11-16-44(17-12-23)31-10-5-25(20-39-31)33-37-14-2-15-38-33/h2-10,14-15,19-20,23H,11-13,16-18,21-22H2,1H3,(H,40,46)(H,41,42)/t35-/m0/s1
InChIKeyOXCRVEZLBCDVLI-DHUJRADRSA-N
XLogP5.45
TPSA120.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.78
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[1-(5-pyrimidin-2-yl-2-pyridinyl)piperidin-4-yl]ethyl]pyrrolidine-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-[1-(5-pyrimidin-2-yl-2-pyridinyl)piperidin-4-yl]ethyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[1-(5-pyrimidin-2-yl-2-pyridinyl)piperidin-4-yl]ethyl]pyrrolidine-3-carboxamide (CID 51347747) is (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[1-(5-pyrimidin-2-yl-2-pyridinyl)piperidin-4-yl]ethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[1-(5-pyrimidin-2-yl-2-pyridinyl)piperidin-4-yl]ethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[1-(5-pyrimidin-2-yl-2-pyridinyl)piperidin-4-yl]ethyl]pyrrolidine-3-carboxamide is CS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)C2CCN(c3ccc(-c4ncccn4)cn3)CC2)C1.
What is the InChIKey of (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[1-(5-pyrimidin-2-yl-2-pyridinyl)piperidin-4-yl]ethyl]pyrrolidine-3-carboxamide?
The InChIKey is OXCRVEZLBCDVLI-DHUJRADRSA-N. The full InChI is InChI=1S/C35H35FN8O2S/c1-47-35(34(46)40-27-8-9-29-28(19-27)32(42-41-29)24-3-6-26(36)7-4-24)13-18-43(22-35)21-30(45)23-11-16-44(17-12-23)31-10-5-25(20-39-31)33-37-14-2-15-38-33/h2-10,14-15,19-20,23H,11-13,16-18,21-22H2,1H3,(H,40,46)(H,41,42)/t35-/m0/s1.
What are the key properties of (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[1-(5-pyrimidin-2-yl-2-pyridinyl)piperidin-4-yl]ethyl]pyrrolidine-3-carboxamide?
(3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[1-(5-pyrimidin-2-yl-2-pyridinyl)piperidin-4-yl]ethyl]pyrrolidine-3-carboxamide has a molecular weight of 650.78 g/mol, XLogP of 5.45, 9 rotatable bonds, 2 hydrogen bond donors, and 9 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-[1-(5-pyrimidin-2-yl-2-pyridinyl)piperidin-4-yl]ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 51347747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).