US12358907, Example 129

C28H24F2N4O2 — CID 154598005

IUPACN-[(2R,3R,4S)-4-fluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide
SMILESC[C@@]1([C@@H]([C@H](N(C1=O)C2=CC3=C(C=C2)N(N=C3)C4=CC=C(C=C4)F)C5=CC=CC=C5)NC(=O)C6CC6)F
InChIInChI=1S/C28H24F2N4O2/c1-28(30)25(32-26(35)18-7-8-18)24(17-5-3-2-4-6-17)33(27(28)36)22-13-14-23-19(15-22)16-31-34(23)21-11-9-20(29)10-12-21/h2-6,9-16,18,24-25H,7-8H2,1H3,(H,32,35)/t24-,25-,28+/m1/s1
InChIKeySCXRNTZTLMRAFO-SKVJQKLOSA-N
MW486.50 g/mol
LogP4.40
Rot. Bonds5

About US12358907, Example 129

US12358907, Example 129 (PubChem CID 154598005) has the molecular formula C28H24F2N4O2 and a molecular weight of 486.50 g/mol. Its IUPAC name is N-[(2R,3R,4S)-4-fluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameUS12358907, Example 129
PubChem CID154598005
Molecular FormulaC28H24F2N4O2
Molecular Weight486.50 g/mol
Exact Mass486.19
IUPAC NameN-[(2R,3R,4S)-4-fluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide
SMILESC[C@@]1([C@@H]([C@H](N(C1=O)C2=CC3=C(C=C2)N(N=C3)C4=CC=C(C=C4)F)C5=CC=CC=C5)NC(=O)C6CC6)F
InChIInChI=1S/C28H24F2N4O2/c1-28(30)25(32-26(35)18-7-8-18)24(17-5-3-2-4-6-17)33(27(28)36)22-13-14-23-19(15-22)16-31-34(23)21-11-9-20(29)10-12-21/h2-6,9-16,18,24-25H,7-8H2,1H3,(H,32,35)/t24-,25-,28+/m1/s1
InChIKeySCXRNTZTLMRAFO-SKVJQKLOSA-N
XLogP4.40
TPSA67.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity841

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of US12358907, Example 129?
The IUPAC name of US12358907, Example 129 (CID 154598005) is N-[(2R,3R,4S)-4-fluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for US12358907, Example 129?
The canonical SMILES for US12358907, Example 129 is C[C@@]1([C@@H]([C@H](N(C1=O)C2=CC3=C(C=C2)N(N=C3)C4=CC=C(C=C4)F)C5=CC=CC=C5)NC(=O)C6CC6)F.
What is the InChIKey of US12358907, Example 129?
The InChIKey is SCXRNTZTLMRAFO-SKVJQKLOSA-N. The full InChI is InChI=1S/C28H24F2N4O2/c1-28(30)25(32-26(35)18-7-8-18)24(17-5-3-2-4-6-17)33(27(28)36)22-13-14-23-19(15-22)16-31-34(23)21-11-9-20(29)10-12-21/h2-6,9-16,18,24-25H,7-8H2,1H3,(H,32,35)/t24-,25-,28+/m1/s1.
What are the key properties of US12358907, Example 129?
US12358907, Example 129 has a molecular weight of 486.50 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for US12358907, Example 129 is sourced from PubChem (CID 154598005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).