(5S)-3-(2,5-difluorophenyl)-N-[(3R,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-5-(hydroxymethyl)-5-phenyl-2H-pyrrole-1-carboxamide

C23H24F3N3O2 — CID 69004107

IUPAC(5S)-3-(2,5-difluorophenyl)-N-[(3R,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-5-(hydroxymethyl)-5-phenyl-2H-pyrrole-1-carboxamide
SMILESCN1C[C@@H](F)[C@H](NC(=O)N2CC(c3cc(F)ccc3F)=C[C@@]2(CO)c2ccccc2)C1
InChIInChI=1S/C23H24F3N3O2/c1-28-12-20(26)21(13-28)27-22(31)29-11-15(18-9-17(24)7-8-19(18)25)10-23(29,14-30)16-5-3-2-4-6-16/h2-10,20-21,30H,11-14H2,1H3,(H,27,31)/t20-,21-,23-/m1/s1
InChIKeyVRZPUMANELNKFK-MQSCRBSSSA-N
MW431.46 g/mol
LogP2.91
Rot. Bonds4

About (5S)-3-(2,5-difluorophenyl)-N-[(3R,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-5-(hydroxymethyl)-5-phenyl-2H-pyrrole-1-carboxamide

(5S)-3-(2,5-difluorophenyl)-N-[(3R,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-5-(hydroxymethyl)-5-phenyl-2H-pyrrole-1-carboxamide (PubChem CID 69004107) has the molecular formula C23H24F3N3O2 and a molecular weight of 431.46 g/mol. Its IUPAC name is (5S)-3-(2,5-difluorophenyl)-N-[(3R,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-5-(hydroxymethyl)-5-phenyl-2H-pyrrole-1-carboxamide.

Molecular Properties

Compound Name(5S)-3-(2,5-difluorophenyl)-N-[(3R,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-5-(hydroxymethyl)-5-phenyl-2H-pyrrole-1-carboxamide
PubChem CID69004107
Molecular FormulaC23H24F3N3O2
Molecular Weight431.46 g/mol
Exact Mass431.18
IUPAC Name(5S)-3-(2,5-difluorophenyl)-N-[(3R,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-5-(hydroxymethyl)-5-phenyl-2H-pyrrole-1-carboxamide
SMILESCN1C[C@@H](F)[C@H](NC(=O)N2CC(c3cc(F)ccc3F)=C[C@@]2(CO)c2ccccc2)C1
InChIInChI=1S/C23H24F3N3O2/c1-28-12-20(26)21(13-28)27-22(31)29-11-15(18-9-17(24)7-8-19(18)25)10-23(29,14-30)16-5-3-2-4-6-16/h2-10,20-21,30H,11-14H2,1H3,(H,27,31)/t20-,21-,23-/m1/s1
InChIKeyVRZPUMANELNKFK-MQSCRBSSSA-N
XLogP2.91
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (5S)-3-(2,5-difluorophenyl)-N-[(3R,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-5-(hydroxymethyl)-5-phenyl-2H-pyrrole-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-(2,5-difluorophenyl)-N-[(3R,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-5-(hydroxymethyl)-5-phenyl-2H-pyrrole-1-carboxamide?
The IUPAC name of (5S)-3-(2,5-difluorophenyl)-N-[(3R,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-5-(hydroxymethyl)-5-phenyl-2H-pyrrole-1-carboxamide (CID 69004107) is (5S)-3-(2,5-difluorophenyl)-N-[(3R,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-5-(hydroxymethyl)-5-phenyl-2H-pyrrole-1-carboxamide.
What is the SMILES notation for (5S)-3-(2,5-difluorophenyl)-N-[(3R,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-5-(hydroxymethyl)-5-phenyl-2H-pyrrole-1-carboxamide?
The canonical SMILES for (5S)-3-(2,5-difluorophenyl)-N-[(3R,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-5-(hydroxymethyl)-5-phenyl-2H-pyrrole-1-carboxamide is CN1C[C@@H](F)[C@H](NC(=O)N2CC(c3cc(F)ccc3F)=C[C@@]2(CO)c2ccccc2)C1.
What is the InChIKey of (5S)-3-(2,5-difluorophenyl)-N-[(3R,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-5-(hydroxymethyl)-5-phenyl-2H-pyrrole-1-carboxamide?
The InChIKey is VRZPUMANELNKFK-MQSCRBSSSA-N. The full InChI is InChI=1S/C23H24F3N3O2/c1-28-12-20(26)21(13-28)27-22(31)29-11-15(18-9-17(24)7-8-19(18)25)10-23(29,14-30)16-5-3-2-4-6-16/h2-10,20-21,30H,11-14H2,1H3,(H,27,31)/t20-,21-,23-/m1/s1.
What are the key properties of (5S)-3-(2,5-difluorophenyl)-N-[(3R,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-5-(hydroxymethyl)-5-phenyl-2H-pyrrole-1-carboxamide?
(5S)-3-(2,5-difluorophenyl)-N-[(3R,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-5-(hydroxymethyl)-5-phenyl-2H-pyrrole-1-carboxamide has a molecular weight of 431.46 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(2,5-difluorophenyl)-N-[(3R,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-5-(hydroxymethyl)-5-phenyl-2H-pyrrole-1-carboxamide is sourced from PubChem (CID 69004107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).